methyl (2S)-2-({[(3,4-dimethoxyphenyl)methyl]carbamoyl}amino)-4-(methylsulfanyl)butanoate

• ChemBase ID: 199959
• Molecular Formular: C16H24N2O5S
• Molecular Mass: 356.43716
• Monoisotopic Mass: 356.14059288
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C16H24N2O5S/c1-21-13-6-5-11(9-14(13)22-2)10-17-16(20)18-12(7-8-24-4)15(19)23-3/h5-6,9,12H,7-8,10H2,1-4H3,(H2,17,18,20)/t12-/m0/s1
• InChIKey: KWZKZVSWWZAODI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255869
• PubChem CID: 1804512

CALCULATED PROPERTIES

• Acid pKa: 14.3410845
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3367188
• LogD (pH = 7.4): 1.3367188
• Log P: 1.3367188
• Molar Refractivity: 92.9113 cm^3
• Polarizability: 36.319317 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds