6-oxo-6H-benzo[c]chromen-3-yl (2R)-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase ID: 185096
• Molecular Formular: C24H19NO6
• Molecular Mass: 417.41076
• Monoisotopic Mass: 417.12123733
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(=O)[C@H](NC(=O)OCc1ccccc1)C
• Canonical SMILES: O=C(N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1)C)OCc1ccccc1
• InChI: InChI=1S/C24H19NO6/c1-15(25-24(28)29-14-16-7-3-2-4-8-16)22(26)30-17-11-12-19-18-9-5-6-10-20(18)23(27)31-21(19)13-17/h2-13,15H,14H2,1H3,(H,25,28)/t15-/m1/s1
• InChIKey: MCAZTVREVCMPPG-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H-benzo[c]chromen-3-yl (2R)-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 6-oxobenzo[c]chromen-3-yl (2R)-2-{[(benzyloxy)carbonyl]amino}propanoate

Database IDs

• PubChem SID: 164241006
• PubChem CID: 5578876

CALCULATED PROPERTIES

• Acid pKa: 12.82257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3398337
• LogD (pH = 7.4): 4.3398323
• Log P: 4.3398337
• Molar Refractivity: 111.6051 cm^3
• Polarizability: 44.547535 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds