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

• ChemBase ID: 196710
• Molecular Formular: C25H35NO6
• Molecular Mass: 445.5485
• Monoisotopic Mass: 445.24643785
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](CC)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)[C@H]([C@@H](CC)C)NC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C25H35NO6/c1-8-10-11-17-14-20(27)30-18-12-15(3)13-19(21(17)18)31-23(28)22(16(4)9-2)26-24(29)32-25(5,6)7/h12-14,16,22H,8-11H2,1-7H3,(H,26,29)/t16-,22+/m1/s1
• InChIKey: IWUCBJASCQXJAP-ZHRRBRCNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252620
• PubChem CID: 1749437

CALCULATED PROPERTIES

• Acid pKa: 13.158806
• 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: 47.747353 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