methyl (2S)-2-({[3-(2-oxo-2H-chromen-3-yl)phenyl]carbamoyl}amino)-3-phenylpropanoate

• ChemBase ID: 211336
• Molecular Formular: C26H22N2O5
• Molecular Mass: 442.46328
• Monoisotopic Mass: 442.15287181
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(NC(=O)N[C@H](C(=O)OC)Cc2ccccc2)ccc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1cccc(c1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H22N2O5/c1-32-25(30)22(14-17-8-3-2-4-9-17)28-26(31)27-20-12-7-11-18(15-20)21-16-19-10-5-6-13-23(19)33-24(21)29/h2-13,15-16,22H,14H2,1H3,(H2,27,28,31)/t22-/m0/s1
• InChIKey: QDLGGBCEKVCGTJ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({[3-(2-oxo-2H-chromen-3-yl)phenyl]carbamoyl}amino)-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-({[3-(2-oxochromen-3-yl)phenyl]carbamoyl}amino)-3-phenylpropanoate

Database IDs

• PubChem SID: 164267246
• PubChem CID: 16403809

CALCULATED PROPERTIES

• Acid pKa: 13.294409
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4282565
• LogD (pH = 7.4): 4.4282556
• Log P: 4.4282565
• Molar Refractivity: 124.4037 cm^3
• Polarizability: 47.25524 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds