methyl (2S)-2-{[(2H-1,3-benzodioxol-5-ylmethyl)carbamoyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 201823
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H20N2O5S/c1-20-14(18)11(5-6-23-2)17-15(19)16-8-10-3-4-12-13(7-10)22-9-21-12/h3-4,7,11H,5-6,8-9H2,1-2H3,(H2,16,17,19)/t11-/m0/s1
• InChIKey: ZJGTWFOUXUXTKQ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257733
• PubChem CID: 1762276

CALCULATED PROPERTIES

• Acid pKa: 14.160998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2752948
• LogD (pH = 7.4): 1.2752948
• Log P: 1.2752948
• Molar Refractivity: 85.7518 cm^3
• Polarizability: 33.771206 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds