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

• ChemBase ID: 197845
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C27H31NO6/c1-6-10-19-16-23(29)32-21-13-17(2)14-22(24(19)21)33-25(30)20(15-18-11-8-7-9-12-18)28-26(31)34-27(3,4)5/h7-9,11-14,16,20H,6,10,15H2,1-5H3,(H,28,31)/t20-/m0/s1
• InChIKey: XPVKOPSUFZTQPM-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253755
• PubChem CID: 16399048

CALCULATED PROPERTIES

• Acid pKa: 13.177796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.885632
• LogD (pH = 7.4): 5.8856316
• Log P: 5.885632
• Molar Refractivity: 128.5518 cm^3
• Polarizability: 49.96569 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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