(2S)-2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 202188
• Molecular Formular: C13H16N2O5S
• Molecular Mass: 312.34154
• Monoisotopic Mass: 312.07799262
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H16N2O5S/c1-21-5-4-9(12(16)17)15-13(18)14-8-2-3-10-11(6-8)20-7-19-10/h2-3,6,9H,4-5,7H2,1H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
• InChIKey: DROBXKHEFGPLKE-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(2H-1,3-benzodioxol-5-yl)carbamoyl]amino}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164258098
• PubChem CID: 1763442

CALCULATED PROPERTIES

• Acid pKa: 3.237594
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8194085
• LogD (pH = 7.4): -2.0160942
• Log P: 1.4224961
• Molar Refractivity: 77.9285 cm^3
• Polarizability: 29.86795 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds