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

• ChemBase ID: 195728
• Molecular Formular: C30H29NO6
• Molecular Mass: 499.55436
• Monoisotopic Mass: 499.19948765
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H29NO6/c1-3-10-23-18-27(32)37-28-20(2)26(16-15-24(23)28)36-29(33)25(17-21-11-6-4-7-12-21)31-30(34)35-19-22-13-8-5-9-14-22/h4-9,11-16,18,25H,3,10,17,19H2,1-2H3,(H,31,34)/t25-/m0/s1
• InChIKey: GSNFRVTXHWARMI-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164251638
• PubChem CID: 1799244

CALCULATED PROPERTIES

• Acid pKa: 12.999218
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.5561457
• LogD (pH = 7.4): 6.5561447
• Log P: 6.5561457
• Molar Refractivity: 139.3588 cm^3
• Polarizability: 54.024456 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