8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 197620
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C27H31NO6/c1-16(2)14-21(28-26(31)34-27(4,5)6)25(30)32-22-13-12-19-20(18-10-8-7-9-11-18)15-23(29)33-24(19)17(22)3/h7-13,15-16,21H,14H2,1-6H3,(H,28,31)/t21-/m0/s1
• InChIKey: NUZBEOFUJGSFNZ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-phenylchromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164253530
• PubChem CID: 1751408

CALCULATED PROPERTIES

• Acid pKa: 13.002471
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.7280827
• LogD (pH = 7.4): 5.7280817
• Log P: 5.7280827
• Molar Refractivity: 137.6751 cm^3
• Polarizability: 49.957237 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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