3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 196186
• Molecular Formular: C24H31NO6
• Molecular Mass: 429.50604
• Monoisotopic Mass: 429.21513772
• SMILES: c12c3c(oc(=O)c1CCCC2)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)cc2c1c1CCCCc1c(=O)o2)C(C)C
• InChI: InChI=1S/C24H31NO6/c1-13(2)20(25-23(28)31-24(4,5)6)22(27)30-18-12-14(3)11-17-19(18)15-9-7-8-10-16(15)21(26)29-17/h11-13,20H,7-10H2,1-6H3,(H,25,28)/t20-/m0/s1
• InChIKey: CTWSWRJIGUJLIC-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 3-methyl-6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-1-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164252096
• PubChem CID: 1800275

CALCULATED PROPERTIES

• Acid pKa: 13.150713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.0486255
• LogD (pH = 7.4): 5.048625
• Log P: 5.0486255
• Molar Refractivity: 115.4833 cm^3
• Polarizability: 45.18875 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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