4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 195262
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)cc(c2)C
• InChI: InChI=1S/C23H31NO6/c1-8-15-12-19(25)28-17-10-14(4)11-18(20(15)17)29-21(26)16(9-13(2)3)24-22(27)30-23(5,6)7/h10-13,16H,8-9H2,1-7H3,(H,24,27)/t16-/m0/s1
• InChIKey: PQZPVXHFSITKMY-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 4-ethyl-7-methyl-2-oxochromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164251172
• PubChem CID: 1748590

CALCULATED PROPERTIES

• Acid pKa: 13.196931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.038847
• LogD (pH = 7.4): 5.0388465
• Log P: 5.038847
• Molar Refractivity: 113.0054 cm^3
• Polarizability: 44.073647 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