methyl (2S)-2-({[(2-methoxyphenyl)methyl]carbamoyl}amino)-4-(methylsulfanyl)butanoate

• ChemBase ID: 201362
• Molecular Formular: C15H22N2O4S
• Molecular Mass: 326.41118
• Monoisotopic Mass: 326.13002819
• SMILES: C(=O)(N[C@H](C(=O)OC)CCSC)NCc1c(OC)cccc1
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)NCc1ccccc1OC
• InChI: InChI=1S/C15H22N2O4S/c1-20-13-7-5-4-6-11(13)10-16-15(19)17-12(8-9-22-3)14(18)21-2/h4-7,12H,8-10H2,1-3H3,(H2,16,17,19)/t12-/m0/s1
• InChIKey: PBWZAKOOKKGAIX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257272
• PubChem CID: 1759691

CALCULATED PROPERTIES

• Acid pKa: 14.494049
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4943901
• LogD (pH = 7.4): 1.4943901
• Log P: 1.4943901
• Molar Refractivity: 86.4481 cm^3
• Polarizability: 33.7772 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds