4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase ID: 196645
• 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)[C@@H](CC)C)C)CC
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1cc(C)cc2c1c(CC)cc(=O)o2)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C23H31NO6/c1-8-14(4)20(24-22(27)30-23(5,6)7)21(26)29-17-11-13(3)10-16-19(17)15(9-2)12-18(25)28-16/h10-12,14,20H,8-9H2,1-7H3,(H,24,27)/t14-,20+/m1/s1
• InChIKey: WNKHATFLYYUMCW-VLIAUNLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC Traditional name: 4-ethyl-7-methyl-2-oxochromen-5-yl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

Database IDs

• PubChem SID: 164252555
• PubChem CID: 1749315

CALCULATED PROPERTIES

• Acid pKa: 13.179827
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.116801
• LogD (pH = 7.4): 5.1168003
• Log P: 5.116801
• Molar Refractivity: 112.9284 cm^3
• Polarizability: 44.073643 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