4-butyl-8-methyl-2-oxo-2H-chromen-7-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase ID: 196500
• Molecular Formular: C25H35NO6
• Molecular Mass: 445.5485
• Monoisotopic Mass: 445.24643785
• SMILES: c12c(c(cc(=O)o2)CCCC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H]([C@@H](CC)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H35NO6/c1-8-10-11-17-14-20(27)31-22-16(4)19(13-12-18(17)22)30-23(28)21(15(3)9-2)26-24(29)32-25(5,6)7/h12-15,21H,8-11H2,1-7H3,(H,26,29)/t15-,21+/m1/s1
• InChIKey: NBKBKRNRMMGSCU-VFNWGFHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-8-methyl-2-oxo-2H-chromen-7-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC Traditional name: 4-butyl-8-methyl-2-oxochromen-7-yl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

Database IDs

• PubChem SID: 164252410
• PubChem CID: 1801028

CALCULATED PROPERTIES

• Acid pKa: 13.066771
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.005938
• LogD (pH = 7.4): 6.0059376
• Log P: 6.005938
• Molar Refractivity: 122.1304 cm^3
• Polarizability: 47.747288 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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