A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Valine are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Valine?

The molecule Valine presents a molecular formula of C5H11NO2 and its IUPAC name is (2S)-2-amino-3-methylbutanoic acid.

Valine is an essential amino acid, which means it is a building block of proteins that the body needs to function properly but cannot produce on its own. As a result, it must be obtained through the diet..

Valine belongs in a variety of foods, including meats, dairy products, beans, and nuts. It is one of the three branched-chain amino acids (BCAAs), along with leucine and isoleucine, which are particularly important for muscle metabolism..

Valine plays a number of important roles in the body. It is involved in the synthesis of proteins, enzymes, and other molecules, and it is also involved in the regulation of blood sugar levels. In addition, valine has been shown to have anti-inflammatory effects, which may be helpful in the treatment of certain medical conditions..

Valine deficiency is rare, as it is typically obtained through the diet. However, people with certain medical conditions or on certain diets may be at risk of deficiency, and in these cases, supplementation may be necessary..


From all the above, this molecule is an essential amino acid that plays a number of important roles in the body. It is typically obtained through the diet, but deficiency can occur in certain cases..

3D structure

Cartesian coordinates

Geometry of Valine in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing


Valine KZSNJWFQEVHDMF-BYPYZUCNSA-N chemical compound 2D structure molecule svg


Molecule descriptors

IUPAC name(2S)-2-amino-3-methylbutanoic acid
InChI codeInChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

  • (+)-valine
  • (2S)-2-amino-3-methylbutanoate
  • (2S)-2-amino-3-methylbutanoic acid
  • (L)-valine
  • (S)-2-Amino-3-methylbutanoate
  • (S)-2-Amino-3-methylbutanoic acid
  • (S)-2-Amino-3-methylbutyrate
  • (S)-2-Amino-3-methylbutyric acid
  • (S)-2-amino-3-methyl-Butanoate
  • (S)-2-amino-3-methyl-Butanoic acid
  • (S)-2-amino-3-methyl-butyric acid
  • (S)-?-Aminoisovaleric acid
  • (S)-A-Aminoisovaleric acid
  • (S)-Val
  • (S)-Valine
  • (S)-a-Amino-b-methylbutyrate
  • (S)-a-Amino-b-methylbutyric acid
  • (S)-alpha-Amino-beta-methylbutyrate
  • (S)-alpha-Amino-beta-methylbutyric acid
  • (S)-alpha-Aminoisovaleric acid
  • 064V220
  • 1B39571B-0AE8-4A9A-AE80-4B898D11A981
  • 1t4s
  • 2-Amino-3-methyl-butyric acid
  • 2-Amino-3-methylbutanoic acid, (S)-
  • 2-Amino-3-methylbutyrate
  • 2-Amino-3-methylbutyric acid
  • 2-Amino-3-methylbutyric acid, (S)-
  • 2-Aminoisovaleric acid,(S)
  • 2-amino-3-methylbutanoate
  • 3h-l-valine
  • 7004-03-7
  • 72-18-4
  • AM82363
  • AS-12787
  • BDBM50463208
  • Butanoic acid, 2-amino-3-methyl-
  • Butanoic acid, 2-amino-3-methyl-, (S)-
  • C00183
  • CCG-266067
  • CS-W020706
  • D00039
  • DB-029989
  • DB00161
  • EC 200-773-6
  • F8889-8698
  • GTPL4794
  • H-Val-2-Chlorotrityl Resin
  • H-Val-OH
  • HG18B9YRS7
  • HSDB 7800
  • HY-N0717
  • L(+)-alpha-Aminoisovaleric acid
  • L-(+)-.alpha.-Aminoisovaleric acid
  • L-(+)-a-Aminoisovalerate
  • L-(+)-a-Aminoisovaleric acid
  • L-(+)-alpha-Aminoisovalerate
  • L-2-Amino-3-methylbutanoic acid
  • L-2-Aminoisovaleric Acid
  • L-VAL-OH
  • L-Val
  • L-Val-4
  • L-Valine (JP17)
  • L-Valine, FCC
  • L-Valine, dimer, meets the analytical specifications of USP
  • L-Valine,(S)
  • L-Valine;
  • L-a-Amino-b-methylbutyrate
  • L-a-Amino-b-methylbutyric acid
  • L-alpha-Amino-beta-methylbutyrate
  • L-alpha-Amino-beta-methylbutyric acid
  • L-iso-C3H7CH(NH2)COOH
  • L-valin
  • L-valine
  • M02950
  • MFCD00064220
  • NCGC00344520-01
  • NSC 76038
  • NSC-760111
  • NSC-76038
  • NSC760111
  • Pharmakon1600-01301009
  • Q-100919
  • Q483752
  • Racemic valine
  • V-1800
  • V0014
  • VALINE, L-
  • Valine
  • Valine (L-Valine)
  • Valinum
  • Z1250208665
  • alpha-aminoisovaleric acid
  • bmse000052
  • bmse000811
  • bmse000860
  • l-(+)-alpha-Aminoisovaleric acid
  • s-valin
  • s5628
  • val
  • valina
  • valine

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC895099
  • AKOS015841564
  • DTXSID40883233
  • CHEMBL43068
  • CHEBI:16414
  • EINECS 200-773-6
  • SCHEMBL8516

Physico-Chemical properties

IUPAC name(2S)-2-amino-3-methylbutanoic acid
Molecular formulaC5H11NO2
Molecular weight117.146
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity30.63
Topological polar surface area63.3

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.