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

• ChemBase ID: 195803
• Molecular Formular: C28H24ClNO6
• Molecular Mass: 505.94626
• Monoisotopic Mass: 505.12921517
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)c(c2)Cl)c1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)Oc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C28H24ClNO6/c1-17(2)26(30-28(33)34-16-18-9-5-3-6-10-18)27(32)36-24-15-23-21(13-22(24)29)20(14-25(31)35-23)19-11-7-4-8-12-19/h3-15,17,26H,16H2,1-2H3,(H,30,33)/t26-/m0/s1
• InChIKey: HJTYKGZHTSQFIG-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251713
• PubChem CID: 1799417

CALCULATED PROPERTIES

• Acid pKa: 12.243287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.1226044
• LogD (pH = 7.4): 6.1225986
• Log P: 6.1226044
• Molar Refractivity: 143.5677 cm^3
• Polarizability: 52.314304 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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