2-acetamido-3-methyl-3-sulfanylbutanoic acid

• ChemBase ID: 257464
• Molecular Formular: C7H13NO3S
• Molecular Mass: 191.24802
• Monoisotopic Mass: 191.06161428
• SMILES: C(C(=O)O)(NC(=O)C)C(S)(C)C
• Canonical SMILES: CC(=O)NC(C(S)(C)C)C(=O)O
• InChI: InChI=1S/C7H13NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h5,12H,1-3H3,(H,8,9)(H,10,11)
• InChIKey: MNNBCKASUFBXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-methyl-3-sulfanylbutanoic acid
• IUPAC Traditional name: N-acetylpenicillamine
• Synonyms: 2-(acetylamino)-3-mercapto-3-methylbutanoic acid

Database IDs

• CAS Number: 59-53-0
• MDL Number: MFCD00004855
• PubChem SID: 164313374
• PubChem CID: 27372

CALCULATED PROPERTIES

• Acid pKa: 4.0109563
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.5647984
• LogD (pH = 7.4): -3.2200093
• Log P: -0.06580952
• Molar Refractivity: 46.6688 cm^3
• Polarizability: 18.48424 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 0.084

Product Information

• Purity: 95%