methyl (2S)-2-({[4-(2-oxo-2H-chromen-3-yl)phenyl]carbamoyl}amino)-3-phenylpropanoate

• ChemBase ID: 211872
• Molecular Formular: C26H22N2O5
• Molecular Mass: 442.46328
• Monoisotopic Mass: 442.15287181
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1ccc(NC(=O)N[C@H](C(=O)OC)Cc2ccccc2)cc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc(cc1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C26H22N2O5/c1-32-25(30)22(15-17-7-3-2-4-8-17)28-26(31)27-20-13-11-18(12-14-20)21-16-19-9-5-6-10-23(19)33-24(21)29/h2-14,16,22H,15H2,1H3,(H2,27,28,31)/t22-/m0/s1
• InChIKey: XFLDUOFKQCVAGA-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({[4-(2-oxo-2H-chromen-3-yl)phenyl]carbamoyl}amino)-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-({[4-(2-oxochromen-3-yl)phenyl]carbamoyl}amino)-3-phenylpropanoate

Database IDs

• PubChem SID: 164267782
• PubChem CID: 16404123

CALCULATED PROPERTIES

• Acid pKa: 13.1431265
• 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: 47.255047 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