6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 197643
• Molecular Formular: C30H27NO6
• Molecular Mass: 497.53848
• Monoisotopic Mass: 497.18383759
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)cc3)CCCC2
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCCC1)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C30H27NO6/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/h1-6,9-12,15-16,18,26H,7-8,13-14,17,19H2,(H,31,34)/t26-/m0/s1
• InChIKey: FFQMMHCVQOOTIH-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164253553
• PubChem CID: 1751610

CALCULATED PROPERTIES

• Acid pKa: 12.878459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.974549
• LogD (pH = 7.4): 5.9745474
• Log P: 5.974549
• Molar Refractivity: 136.8725 cm^3
• Polarizability: 53.371918 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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