8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 196126
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12c(c(cc(=O)o2)c2ccccc2)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H29NO6/c1-15(2)22(27-25(30)33-26(4,5)6)24(29)31-20-13-12-18-19(17-10-8-7-9-11-17)14-21(28)32-23(18)16(20)3/h7-15,22H,1-6H3,(H,27,30)/t22-/m0/s1
• InChIKey: OXNIERKEZVXOAL-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-phenylchromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164252036
• PubChem CID: 1800130

CALCULATED PROPERTIES

• Acid pKa: 12.935618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.3614674
• LogD (pH = 7.4): 5.3614664
• Log P: 5.3614674
• Molar Refractivity: 132.9971 cm^3
• Polarizability: 48.11849 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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