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

• ChemBase ID: 201610
• Molecular Formular: C27H29NO6
• Molecular Mass: 463.52226
• Monoisotopic Mass: 463.19948765
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1cc(C)cc2c1c1CCCc1c(=O)o2)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C27H29NO6/c1-16(2)12-21(28-27(31)32-15-18-8-5-4-6-9-18)26(30)34-23-14-17(3)13-22-24(23)19-10-7-11-20(19)25(29)33-22/h4-6,8-9,13-14,16,21H,7,10-12,15H2,1-3H3,(H,28,31)/t21-/m0/s1
• InChIKey: FIIMYIJFWVEJBT-NRFANRHFSA-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}-4-methylpentanoate
• IUPAC Traditional name: 7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

Database IDs

• PubChem SID: 164257520
• PubChem CID: 1760569

CALCULATED PROPERTIES

• Acid pKa: 13.119509
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.6411853
• LogD (pH = 7.4): 5.6411843
• Log P: 5.6411853
• Molar Refractivity: 126.3673 cm^3
• Polarizability: 49.237637 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds