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

• ChemBase ID: 197974
• Molecular Formular: C28H33NO6
• Molecular Mass: 479.56472
• Monoisotopic Mass: 479.23078778
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C28H33NO6/c1-6-7-13-20-17-24(30)33-22-14-18(2)15-23(25(20)22)34-26(31)21(16-19-11-9-8-10-12-19)29-27(32)35-28(3,4)5/h8-12,14-15,17,21H,6-7,13,16H2,1-5H3,(H,29,32)/t21-/m0/s1
• InChIKey: YBSQHOZNLJXYKR-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253884
• PubChem CID: 1752107

CALCULATED PROPERTIES

• Acid pKa: 13.119705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.3302007
• LogD (pH = 7.4): 6.3302
• Log P: 6.3302007
• Molar Refractivity: 133.1528 cm^3
• Polarizability: 51.804974 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