4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 197753
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)cc(c2)C
• InChI: InChI=1S/C25H27NO6/c1-5-18-13-21(27)31-19-11-16(4)12-20(22(18)19)32-24(28)23(15(2)3)26-25(29)30-14-17-9-7-6-8-10-17/h6-13,15,23H,5,14H2,1-4H3,(H,26,29)/t23-/m0/s1
• InChIKey: CQGHIAYMASTDEX-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 4-ethyl-7-methyl-2-oxochromen-5-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

Database IDs

• PubChem SID: 164253663
• PubChem CID: 1751819

CALCULATED PROPERTIES

• Acid pKa: 13.086363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.342746
• LogD (pH = 7.4): 5.342745
• Log P: 5.342746
• Molar Refractivity: 119.1344 cm^3
• Polarizability: 46.285057 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