3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 195895
• Molecular Formular: C28H31NO6
• Molecular Mass: 477.54884
• Monoisotopic Mass: 477.21513772
• SMILES: c12c3c(oc(=O)c1CCCC2)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)cc2c1c1CCCCc1c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C28H31NO6/c1-17-14-22-24(19-12-8-9-13-20(19)25(30)33-22)23(15-17)34-26(31)21(16-18-10-6-5-7-11-18)29-27(32)35-28(2,3)4/h5-7,10-11,14-15,21H,8-9,12-13,16H2,1-4H3,(H,29,32)/t21-/m0/s1
• InChIKey: RCCQMPCQMGUQBC-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164251805
• PubChem CID: 1799602

CALCULATED PROPERTIES

• Acid pKa: 13.1503525
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.8174567
• LogD (pH = 7.4): 5.817456
• Log P: 5.8174567
• Molar Refractivity: 131.1067 cm^3
• Polarizability: 51.07988 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