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

• ChemBase ID: 195835
• Molecular Formular: C24H24ClNO6
• Molecular Mass: 457.90346
• Monoisotopic Mass: 457.12921517
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C24H24ClNO6/c1-4-16-10-21(27)31-19-12-20(18(25)11-17(16)19)32-23(28)22(14(2)3)26-24(29)30-13-15-8-6-5-7-9-15/h5-12,14,22H,4,13H2,1-3H3,(H,26,29)/t22-/m0/s1
• InChIKey: BWSFHHOFCQESNM-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251745
• PubChem CID: 1799493

CALCULATED PROPERTIES

• Acid pKa: 12.302917
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.433369
• LogD (pH = 7.4): 5.4333644
• Log P: 5.433369
• Molar Refractivity: 118.898 cm^3
• Polarizability: 46.439964 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