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

• ChemBase ID: 197331
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CCC3
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2CCC1)C(C)C
• InChI: InChI=1S/C23H29NO6/c1-12(2)18(24-22(27)30-23(4,5)6)21(26)28-17-11-10-15-14-8-7-9-16(14)20(25)29-19(15)13(17)3/h10-12,18H,7-9H2,1-6H3,(H,24,27)/t18-/m0/s1
• InChIKey: PQNFOQFTVLFDMQ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 6-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164253241
• PubChem CID: 1750897

CALCULATED PROPERTIES

• Molar Refractivity: 110.8823 cm^3
• Polarizability: 43.353138 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 12.954409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.604057
• LogD (pH = 7.4): 4.604056
• Log P: 4.604057

PROPERTIES

Product Information

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