(2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 201302
• Molecular Formular: C16H24N2O5S
• Molecular Mass: 356.43716
• Monoisotopic Mass: 356.14059288
• SMILES: C(=O)(N[C@H](C(=O)O)CCSC)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C16H24N2O5S/c1-22-13-5-4-11(10-14(13)23-2)6-8-17-16(21)18-12(15(19)20)7-9-24-3/h4-5,10,12H,6-9H2,1-3H3,(H,19,20)(H2,17,18,21)/t12-/m0/s1
• InChIKey: ADRQULJQYVLJQK-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164257212
• PubChem CID: 1759539

CALCULATED PROPERTIES

• Acid pKa: 3.783016
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.23911601
• LogD (pH = 7.4): -1.7906145
• Log P: 1.479486
• Molar Refractivity: 92.8972 cm^3
• Polarizability: 36.076824 Å^3
• Polar Surface Area: 96.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds