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

• ChemBase ID: 202152
• Molecular Formular: C14H18N2O5S
• Molecular Mass: 326.36812
• Monoisotopic Mass: 326.09364269
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H18N2O5S/c1-19-13(17)10(5-6-22-2)16-14(18)15-9-3-4-11-12(7-9)21-8-20-11/h3-4,7,10H,5-6,8H2,1-2H3,(H2,15,16,18)/t10-/m0/s1
• InChIKey: WTDSMKBEIDIUHA-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258062
• PubChem CID: 1763334

CALCULATED PROPERTIES

• Acid pKa: 13.557975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5683901
• LogD (pH = 7.4): 1.5683899
• Log P: 1.5683901
• Molar Refractivity: 82.6976 cm^3
• Polarizability: 31.9338 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds