(2R)-3-[(2-cyanoethyl)sulfanyl]-2-acetamidopropanoic acid

• ChemBase ID: 815840
• Molecular Formular: C8H12N2O3S
• Molecular Mass: 216.25748
• Monoisotopic Mass: 216.05686325
• SMILES: N([C@@H](CSCCC#N)C(=O)O)C(=O)C
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)CSCCC#N
• InChI: InChI=1S/C8H12N2O3S/c1-6(11)10-7(8(12)13)5-14-4-2-3-9/h7H,2,4-5H2,1H3,(H,10,11)(H,12,13)/t7-/m0/s1
• InChIKey: VDKVYEUEJCNDHM-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-[(2-cyanoethyl)sulfanyl]-2-acetamidopropanoic acid
• IUPAC Traditional name: (2R)-3-[(2-cyanoethyl)sulfanyl]-2-acetamidopropanoic acid
• Synonyms: N-ACETYL-S-(2-CYANOETHYL)-L-CYSTEINE

Database IDs

• CAS Number: 74514-75-3

CALCULATED PROPERTIES

• Acid pKa: 2.5762393
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4832425
• LogD (pH = 7.4): -4.1631
• Log P: -0.6551366
• Molar Refractivity: 52.1309 cm^3
• Polarizability: 20.215033 Å^3
• Polar Surface Area: 90.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%