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

• ChemBase ID: 198250
• Molecular Formular: C25H26ClNO6
• Molecular Mass: 471.93004
• Monoisotopic Mass: 471.14486524
• SMILES: c12c(c(cc(=O)o1)CCC)cc(c(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)Cl
• Canonical SMILES: CCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H26ClNO6/c1-4-8-17-11-22(28)32-20-13-21(19(26)12-18(17)20)33-24(29)23(15(2)3)27-25(30)31-14-16-9-6-5-7-10-16/h5-7,9-13,15,23H,4,8,14H2,1-3H3,(H,27,30)/t23-/m0/s1
• InChIKey: AJMBNHSFKPMHFH-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254160
• PubChem CID: 1752769

CALCULATED PROPERTIES

• Acid pKa: 12.302851
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.877938
• LogD (pH = 7.4): 5.877933
• Log P: 5.877938
• Molar Refractivity: 123.499 cm^3
• Polarizability: 48.274223 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