2-{[(benzyloxy)carbonyl]amino}-4-methanesulfonylbutanoic acid

• ChemBase ID: 257501
• Molecular Formular: C13H17NO6S
• Molecular Mass: 315.34218
• Monoisotopic Mass: 315.07765827
• SMILES: S(=O)(=O)(CCC(NC(=O)OCc1ccccc1)C(=O)O)C
• Canonical SMILES: O=C(NC(C(=O)O)CCS(=O)(=O)C)OCc1ccccc1
• InChI: InChI=1S/C13H17NO6S/c1-21(18,19)8-7-11(12(15)16)14-13(17)20-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,17)(H,15,16)
• InChIKey: NQBRKHHSCUAJBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(benzyloxy)carbonyl]amino}-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: 2-{[(benzyloxy)carbonyl]amino}-4-methanesulfonylbutanoic acid
• Synonyms: 2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfonyl)butanoic acid

Database IDs

• MDL Number: MFCD11505462
• PubChem SID: 164313411
• PubChem CID: 42943774

CALCULATED PROPERTIES

• Acid pKa: 3.3821647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1378753
• LogD (pH = 7.4): -3.4406114
• Log P: -0.033256143
• Molar Refractivity: 74.7751 cm^3
• Polarizability: 29.945108 Å^3
• Polar Surface Area: 109.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.353

Product Information

• Purity: 95%