methyl (2R)-2-({[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl}amino)-3-phenylpropanoate

• ChemBase ID: 194714
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: C(=O)(N[C@@H](C(=O)OC)Cc1ccccc1)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)[C@@H](Cc1ccccc1)NC(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C21H26N2O5/c1-26-18-10-9-16(14-19(18)27-2)11-12-22-21(25)23-17(20(24)28-3)13-15-7-5-4-6-8-15/h4-10,14,17H,11-13H2,1-3H3,(H2,22,23,25)/t17-/m1/s1
• InChIKey: QANTZTGEZPBHOX-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250624
• PubChem CID: 1748444

CALCULATED PROPERTIES

• Acid pKa: 14.390116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.630278
• LogD (pH = 7.4): 2.630278
• Log P: 2.630278
• Molar Refractivity: 105.1966 cm^3
• Polarizability: 40.971436 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