6-chloro-2-oxo-4-propyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 196846
• Molecular Formular: C23H30ClNO6
• Molecular Mass: 451.9404
• Monoisotopic Mass: 451.17616537
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C23H30ClNO6/c1-7-8-14-10-20(26)29-18-12-19(16(24)11-15(14)18)30-21(27)17(9-13(2)3)25-22(28)31-23(4,5)6/h10-13,17H,7-9H2,1-6H3,(H,25,28)/t17-/m0/s1
• InChIKey: GLLPAGLDWMCGND-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-4-propyl-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 6-chloro-2-oxo-4-propylchromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164252756
• PubChem CID: 1749757

CALCULATED PROPERTIES

• Acid pKa: 12.380101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.574039
• LogD (pH = 7.4): 5.574035
• Log P: 5.574039
• Molar Refractivity: 117.37 cm^3
• Polarizability: 46.07072 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