(2R)-2-amino-4-sulfanylbutanoic acid

• ChemBase ID: 294656
• Molecular Formular: C4H9NO2S
• Molecular Mass: 135.18476
• Monoisotopic Mass: 135.03539953
• SMILES: O=C(O)[C@H](N)CCS
• Canonical SMILES: N[C@@H](C(=O)O)CCS
• InChI: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m1/s1
• InChIKey: FFFHZYDWPBMWHY-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-sulfanylbutanoic acid
• IUPAC Traditional name: (+-)-homocysteine
• Synonyms: (R)-2-Amino-4-mercaptobutanoic acid

Database IDs

• CAS Number: 6027-14-1
• MDL Number: MFCD09842578
• PubChem SID: 180680187
• PubChem CID: 134603

CALCULATED PROPERTIES

• Acid pKa: 2.4585538
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.5765834
• LogD (pH = 7.4): -2.580165
• Log P: -2.5764673
• Molar Refractivity: 32.935 cm^3
• Polarizability: 13.237369 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%