7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 196618
• Molecular Formular: C30H27NO6
• Molecular Mass: 497.53848
• Monoisotopic Mass: 497.18383759
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc(C)cc2c1c1CCCc1c(=O)o2)Cc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C30H27NO6/c1-19-15-25-27(22-13-8-14-23(22)28(32)36-25)26(16-19)37-29(33)24(17-20-9-4-2-5-10-20)31-30(34)35-18-21-11-6-3-7-12-21/h2-7,9-12,15-16,24H,8,13-14,17-18H2,1H3,(H,31,34)/t24-/m0/s1
• InChIKey: WJDVYRYAOKQEIX-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164252528
• PubChem CID: 1749263

CALCULATED PROPERTIES

• Acid pKa: 13.070038
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.0434012
• LogD (pH = 7.4): 6.043401
• Log P: 6.0434012
• Molar Refractivity: 137.3127 cm^3
• Polarizability: 53.297615 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