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

• ChemBase ID: 197422
• Molecular Formular: C26H27NO6
• Molecular Mass: 449.49568
• Monoisotopic Mass: 449.18383759
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C26H27NO6/c1-15(2)23(27-26(30)31-14-17-8-5-4-6-9-17)25(29)33-21-13-16(3)12-20-22(21)18-10-7-11-19(18)24(28)32-20/h4-6,8-9,12-13,15,23H,7,10-11,14H2,1-3H3,(H,27,30)/t23-/m0/s1
• InChIKey: PSGAMIJTYDZXDY-QHCPKHFHSA-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-methylbutanoate
• IUPAC Traditional name: 7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

Database IDs

• PubChem SID: 164253332
• PubChem CID: 1751075

CALCULATED PROPERTIES

• Acid pKa: 13.060479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2745705
• LogD (pH = 7.4): 5.2745695
• Log P: 5.2745705
• Molar Refractivity: 121.6893 cm^3
• Polarizability: 47.39966 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