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

• ChemBase ID: 197273
• Molecular Formular: C28H24ClNO6
• Molecular Mass: 505.94626
• Monoisotopic Mass: 505.12921517
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)Cc1ccccc1)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H24ClNO6/c1-2-20-14-26(31)35-24-16-25(22(29)15-21(20)24)36-27(32)23(13-18-9-5-3-6-10-18)30-28(33)34-17-19-11-7-4-8-12-19/h3-12,14-16,23H,2,13,17H2,1H3,(H,30,33)/t23-/m0/s1
• InChIKey: FMXYWWNCHYJAQL-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 6-chloro-4-ethyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164253183
• PubChem CID: 1750781

CALCULATED PROPERTIES

• Acid pKa: 12.362067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.2022
• LogD (pH = 7.4): 6.202196
• Log P: 6.2022
• Molar Refractivity: 134.5214 cm^3
• Polarizability: 52.322514 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