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

• ChemBase ID: 198459
• Molecular Formular: C14H18N2O5S
• Molecular Mass: 326.36812
• Monoisotopic Mass: 326.09364269
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H18N2O5S/c1-22-5-4-10(13(17)18)16-14(19)15-7-9-2-3-11-12(6-9)21-8-20-11/h2-3,6,10H,4-5,7-8H2,1H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
• InChIKey: OEOIBGNZQIGCMO-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254369
• PubChem CID: 1802428

CALCULATED PROPERTIES

• Acid pKa: 3.5080845
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.854501
• LogD (pH = 7.4): -2.2435548
• Log P: 1.1294007
• Molar Refractivity: 80.9827 cm^3
• Polarizability: 31.70206 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds