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D-Valine

Athanor · official

C5H11NO2 · 117.15 g/mol

IUPAC name: (2R)-2-amino-3-methylbutanoic acid

Amino acids
Open in Athanor
The structure of D-Valine
Drawn from its SMILES with RDKit
Harmful or irritantWarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
(2R)-2-amino-3-methylbutanoic acid
Synonyms
(R)-Valine, (2R)-2-amino-3-methylbutanoic acid, Valine, D-
+ 35 more

D-valin, (R)-2-Amino-3-methylbutyric acid, EINECS 211-368-9, NSC 20654, DTXSID0046064, D-2-Amino-3-methylbutanoic acid, D-(-)-VALINE, Y14I1443UR, NSC-20654, VALINE, (-)-, DTXCID8026064, CHEBI:27477, D-2-amino-3-methylbutyric acid, 2-Amino-3-methylbutanoic acid(D), (R)Valine, RefChem:585124, D2Amino3methylbutanoic acid, (R)alphaAminoisovaleric acid, (2R)-2-azaniumyl-3-methylbutanoate, 211-368-9, InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s, H-D-Val-OH, (R)-2-Amino-3-methylbutanoic acid, MFCD00064219, R-Valine, D-Val, D-2-Aminoisovaleric Acid, NCGC00159470-02, CHEMBL1232398, AKOS006240045, DVA, (2R)-2-ammonio-3-methylbutanoate, C06417, (2R)-2-amino-3-methyl-butanoic acid, UNII-Y14I1443UR

Molecular formula
C5H11NO2
Empirical formula
C5H11NO2
Molecular weight
117.15 g/mol
Exact mass
117.07898
CAS number
640-68-6
PubChem CID
71563
Canonical SMILES
CC(C)C(C(=O)O)N
Isomeric SMILES
CC(C)[C@H](C(=O)O)N
InChI
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m1/s1
InChIKey
KZSNJWFQEVHDMF-SCSAIBSYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
8
Rings
0
Aromatic rings
0
Fraction sp³ carbons (Fsp3)
0.8
H-bond donors
2
H-bond acceptors
2 computed here · PubChem 3
Rotatable bonds
2
TPSA (Ų)
63.3
Formal charge
0
XLogP3
-2.3 PubChem
Complexity
90 PubChem
Stereocenters
1 definedCIP: C4: R
Double-bond geometry
None specified
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C51.26%
  • H9.46%
  • N11.96%
  • O27.31%

Isotope pattern

100%117.0796.0%118.082119.084

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
0.05 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-0.47 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.53 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 117.15
  • log P ≤ 5 (Crippen): 0.05
  • H-bond donors ≤ 5: 2
  • H-bond acceptors ≤ 10: 2

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

Warning

Most widely reported: 8 company reports to ECHA. Source [1].

  • Harmful or irritant
  • H315Causes skin irritation (12.5% of reports)
  • H319Causes serious eye irritation (12.5% of reports)
  • H335May cause respiratory irritation (12.5% of reports)

Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

View all classifications (2)
  • [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 87.5% (7 of 8) of all reports.
  • [1] European Chemicals Agency (ECHA) · 8 reports · WarningH315, H319, H335

Safety data sheets on the supplier’s page: Angene Chemical, Smolecule, MedChemexpress MCE.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  5. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  6. ·Literature on PubChem

Data last updated 2026-10-14.