methyl (2R)-2-({[(4-methoxyphenyl)methyl]carbamoyl}amino)-3-phenylpropanoate

• ChemBase ID: 194781
• Molecular Formular: C19H22N2O4
• Molecular Mass: 342.38898
• Monoisotopic Mass: 342.15795719
• SMILES: C(=O)(N[C@@H](C(=O)OC)Cc1ccccc1)NCc1ccc(cc1)OC
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C19H22N2O4/c1-24-16-10-8-15(9-11-16)13-20-19(23)21-17(18(22)25-2)12-14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3,(H2,20,21,23)/t17-/m1/s1
• InChIKey: VMYICQPFIHXJDQ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-({[(4-methoxyphenyl)methyl]carbamoyl}amino)-3-phenylpropanoate
• IUPAC Traditional name: methyl (2R)-2-({[(4-methoxyphenyl)methyl]carbamoyl}amino)-3-phenylpropanoate

Database IDs

• PubChem SID: 164250691
• PubChem CID: 1798257

CALCULATED PROPERTIES

• Acid pKa: 14.510414
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.499288
• LogD (pH = 7.4): 2.499288
• Log P: 2.499288
• Molar Refractivity: 93.9784 cm^3
• Polarizability: 36.600246 Å^3
• Polar Surface Area: 76.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds