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

• ChemBase ID: 196121
• Molecular Formular: C22H27NO6
• Molecular Mass: 401.45288
• Monoisotopic Mass: 401.18383759
• SMILES: c1(=O)c2c(c3c(o1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc3)CCC2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1)oc(=O)c1c2CCC1)C(C)C
• InChI: InChI=1S/C22H27NO6/c1-12(2)18(23-21(26)29-22(3,4)5)20(25)27-13-9-10-15-14-7-6-8-16(14)19(24)28-17(15)11-13/h9-12,18H,6-8H2,1-5H3,(H,23,26)/t18-/m0/s1
• InChIKey: WVTYAXJYFWQRDR-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252031
• PubChem CID: 1800122

CALCULATED PROPERTIES

• Acid pKa: 12.869094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0906353
• LogD (pH = 7.4): 4.0906343
• Log P: 4.0906353
• Molar Refractivity: 105.8411 cm^3
• Polarizability: 41.591095 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