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

• ChemBase ID: 182816
• Molecular Formular: C30H23NO6
• Molecular Mass: 493.50672
• Monoisotopic Mass: 493.15253746
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(=O)[C@H](NC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C(N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2cccc1)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C30H23NO6/c32-28-25-14-8-7-13-23(25)24-16-15-22(18-27(24)37-28)36-29(33)26(17-20-9-3-1-4-10-20)31-30(34)35-19-21-11-5-2-6-12-21/h1-16,18,26H,17,19H2,(H,31,34)/t26-/m1/s1
• InChIKey: QSNKKGYNZZKYGH-AREMUKBSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238726
• PubChem CID: 1760651

CALCULATED PROPERTIES

• Acid pKa: 12.922168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.99616
• LogD (pH = 7.4): 5.996159
• Log P: 5.99616
• Molar Refractivity: 136.2241 cm^3
• Polarizability: 54.14375 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds