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

• ChemBase ID: 197638
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H31NO6/c1-8-9-15-12-18(25)29-20-14(4)17(11-10-16(15)20)28-21(26)19(13(2)3)24-22(27)30-23(5,6)7/h10-13,19H,8-9H2,1-7H3,(H,24,27)/t19-/m0/s1
• InChIKey: GNMYJEJIIMYQDP-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253548
• PubChem CID: 1751608

CALCULATED PROPERTIES

• Polarizability: 44.07357 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• Acid pKa: 13.018009
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.116801
• LogD (pH = 7.4): 5.1168
• Log P: 5.116801
• Molar Refractivity: 112.9284 cm^3

PROPERTIES

Product Information

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