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

• ChemBase ID: 196115
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc(C)cc2c1c1CCCc1c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C27H29NO6/c1-16-13-21-23(18-11-8-12-19(18)24(29)32-21)22(14-16)33-25(30)20(15-17-9-6-5-7-10-17)28-26(31)34-27(2,3)4/h5-7,9-10,13-14,20H,8,11-12,15H2,1-4H3,(H,28,31)/t20-/m0/s1
• InChIKey: FWRBKMCMKUARQS-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252025
• PubChem CID: 1800110

CALCULATED PROPERTIES

• Acid pKa: 13.109743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.372888
• LogD (pH = 7.4): 5.372887
• Log P: 5.372888
• Molar Refractivity: 126.5057 cm^3
• Polarizability: 49.241325 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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