(2S)-2-{[(2R)-2-cyano(1,1,2-2H3)ethyl]amino}-3-methylbutanoic acid

• ChemBase ID: 165096
• Molecular Formular: C8H14N2O2
• Molecular Mass: 170.20896
• Monoisotopic Mass: 170.1055277
• SMILES: C([C@H](NCCC#N)C(=O)O)(C)C
• Canonical SMILES: CC([C@@H](C(=O)O)NCCC#N)C
• InChI: InChI=1S/C8H14N2O2/c1-6(2)7(8(11)12)10-5-3-4-9/h6-7,10H,3,5H2,1-2H3,(H,11,12)/t7-/m0/s1
• InChIKey: RXNXODTWPQTIHO-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2R)-2-cyano(1,1,2-^2H₃)ethyl]amino}-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-{[(2R)-2-cyano(1,1,2-^2H₃)ethyl]amino}-3-methylbutanoic acid
• Synonyms: N-(2-Cyanoethyl-1,1,2-d3)valine; N-(2-Cyanoethyl-d3)-L-valine

Database IDs

• CAS Number: 160210-22-0
• PubChem SID: 162259229
• PubChem CID: 71315042

CALCULATED PROPERTIES

• Molar Refractivity: 44.0308 cm^3
• Polarizability: 17.379133 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 0.43404812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9573377
• LogD (pH = 7.4): -1.9930596
• Log P: -1.9569688

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 250-255°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - C981082

A labelled metabolite of Acrylonitrile.

REFERENCES

• Peter, H., et al.: Carcinogenesis, 4, 235 (1983)
• Fennell, T., et al.: Chem. Res. Toxicol., 4, 678 (1983)
• Kedderis, G., et al.: Toxicol. Appl. Pharmacol., 120, 288 (1983)