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

• ChemBase ID: 195418
• Molecular Formular: C30H29NO6
• Molecular Mass: 499.55436
• Monoisotopic Mass: 499.19948765
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1ccc(c2)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H29NO6/c1-2-3-14-23-18-28(32)37-27-19-24(15-16-25(23)27)36-29(33)26(17-21-10-6-4-7-11-21)31-30(34)35-20-22-12-8-5-9-13-22/h4-13,15-16,18-19,26H,2-3,14,17,20H2,1H3,(H,31,34)/t26-/m0/s1
• InChIKey: NEYHZWGUVPSDQM-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251328
• PubChem CID: 16398573

CALCULATED PROPERTIES

• Acid pKa: 12.929127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.487293
• LogD (pH = 7.4): 6.487292
• Log P: 6.487293
• Molar Refractivity: 138.9186 cm^3
• Polarizability: 54.099052 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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