4-(benzylsulfanyl)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid

• ChemBase ID: 38868
• Molecular Formular: C16H23NO4S
• Molecular Mass: 325.42312
• Monoisotopic Mass: 325.13477922
• SMILES: C(C(C(=O)O)NC(=O)OC(C)(C)C)CSCc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CCSCc1ccccc1
• InChI: InChI=1S/C16H23NO4S/c1-16(2,3)21-15(20)17-13(14(18)19)9-10-22-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: ACZRILZGPVJXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzylsulfanyl)-2-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: 4-(benzylsulfanyl)-2-[(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: Boc-S-benzyl-DL-homocysteine

Database IDs

• MDL Number: MFCD02667646
• PubChem SID: 161002175
• PubChem CID: 15597872

CALCULATED PROPERTIES

• Acid pKa: 4.034859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7094659
• LogD (pH = 7.4): 0.046774395
• Log P: 3.1855097
• Molar Refractivity: 87.1208 cm^3
• Polarizability: 34.23529 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false