(2S)-2-acetamido-3-methyl-3-(nitrososulfanyl)butanoic acid

• ChemBase ID: 129348
• Molecular Formular: C7H12N2O4S
• Molecular Mass: 220.24618
• Monoisotopic Mass: 220.05177787
• SMILES: O=C(N[C@@H](C(=O)O)C(SN=O)(C)C)C
• Canonical SMILES: O=NSC([C@H](C(=O)O)NC(=O)C)(C)C
• InChI: InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m0/s1
• InChIKey: ZIIQCSMRQKCOCT-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-methyl-3-(nitrososulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-acetamido-3-methyl-3-(nitrososulfanyl)butanoic acid
• Synonyms: N-Acetyl-3-(nitrosothio)-DL-valine; S-Nitroso-N-acetylpenicillamine; S-Nitroso-N-acetylpenicillamine

Database IDs

• CAS Number: 67776-06-1
• PubChem SID: 162223642
• PubChem CID: 6603945
• CHEMBL: 73188
• Chemspider ID: 5036251
• Wikipedia Title: S-Nitroso-N-acetylpenicillamine

CALCULATED PROPERTIES

• Acid pKa: 3.3565793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7327143
• LogD (pH = 7.4): -3.0171466
• Log P: 0.39634806
• Molar Refractivity: 51.9278 cm^3
• Polarizability: 19.724411 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Risk Statements: R36/37/38
• Safety Statements: S26 S36