methyl 2-({[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}amino)benzoate

• ChemBase ID: 194169
• Molecular Formular: C19H20N2O5
• Molecular Mass: 356.3725
• Monoisotopic Mass: 356.13722175
• SMILES: C(=O)(Nc1c(C(=O)OC)cccc1)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C19H20N2O5/c1-25-17(22)14-10-6-7-11-15(14)20-19(24)21-16(18(23)26-2)12-13-8-4-3-5-9-13/h3-11,16H,12H2,1-2H3,(H2,20,21,24)/t16-/m0/s1
• InChIKey: LDPLLYGJCSMNAC-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}amino)benzoate
• IUPAC Traditional name: methyl 2-({[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}amino)benzoate

Database IDs

• PubChem SID: 164250079
• PubChem CID: 7082771

CALCULATED PROPERTIES

• Acid pKa: 11.869369
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6035314
• LogD (pH = 7.4): 3.6035175
• Log P: 3.6035316
• Molar Refractivity: 96.4863 cm^3
• Polarizability: 36.676785 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomers
• Classification: Derivatives & analogs of Natural Compounds