methyl (2S)-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}-3-phenylpropanoate

• ChemBase ID: 212253
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: C(=O)(N[C@H](C(=O)OC)Cc1ccccc1)Nc1cc2c(oc(=O)cc2)cc1
• Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc2c(c1)ccc(=O)o2
• InChI: InChI=1S/C20H18N2O5/c1-26-19(24)16(11-13-5-3-2-4-6-13)22-20(25)21-15-8-9-17-14(12-15)7-10-18(23)27-17/h2-10,12,16H,11H2,1H3,(H2,21,22,25)/t16-/m0/s1
• InChIKey: VLNWQYONJLEAQX-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(2-oxo-2H-chromen-6-yl)carbamoyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-{[(2-oxochromen-6-yl)carbamoyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164268163
• PubChem CID: 7094799

CALCULATED PROPERTIES

• Acid pKa: 13.713568
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7601686
• LogD (pH = 7.4): 2.7601683
• Log P: 2.7601686
• Molar Refractivity: 99.9516 cm^3
• Polarizability: 37.62128 Å^3
• Polar Surface Area: 93.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds