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

• ChemBase ID: 196932
• Molecular Formular: C23H29NO6
• Molecular Mass: 415.47946
• Monoisotopic Mass: 415.19948765
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc(C)cc2c1c1CCCc1c(=O)o2)C(C)C
• InChI: InChI=1S/C23H29NO6/c1-12(2)19(24-22(27)30-23(4,5)6)21(26)29-17-11-13(3)10-16-18(17)14-8-7-9-15(14)20(25)28-16/h10-12,19H,7-9H2,1-6H3,(H,24,27)/t19-/m0/s1
• InChIKey: JDAMSXZGKMDGNE-IBGZPJMESA-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-methylbutanoate
• IUPAC Traditional name: 7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164252842
• PubChem CID: 1749943

CALCULATED PROPERTIES

• Acid pKa: 13.104553
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.604057
• LogD (pH = 7.4): 4.604056
• Log P: 4.604057
• Molar Refractivity: 110.8823 cm^3
• Polarizability: 43.353207 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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