2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 198376
• Molecular Formular: C20H17NO6
• Molecular Mass: 367.35208
• Monoisotopic Mass: 367.10558727
• SMILES: o1c2cc(OC(=O)[C@@H](NC(=O)OCc3ccccc3)C)ccc2ccc1=O
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2)C)OCc1ccccc1
• InChI: InChI=1S/C20H17NO6/c1-13(21-20(24)25-12-14-5-3-2-4-6-14)19(23)26-16-9-7-15-8-10-18(22)27-17(15)11-16/h2-11,13H,12H2,1H3,(H,21,24)/t13-/m0/s1
• InChIKey: QVWGMPRCSQODDK-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164254286
• PubChem CID: 1427221

CALCULATED PROPERTIES

• Acid pKa: 12.828529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1978657
• LogD (pH = 7.4): 3.1978643
• Log P: 3.197866
• Molar Refractivity: 96.2146 cm^3
• Polarizability: 37.17859 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds