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

• ChemBase ID: 196587
• Molecular Formular: C23H30ClNO6
• Molecular Mass: 451.9404
• Monoisotopic Mass: 451.17616537
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H30ClNO6/c1-7-8-9-14-10-19(26)29-17-12-18(16(24)11-15(14)17)30-21(27)20(13(2)3)25-22(28)31-23(4,5)6/h10-13,20H,7-9H2,1-6H3,(H,25,28)/t20-/m0/s1
• InChIKey: IWXMEZKNVMNMCZ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252497
• PubChem CID: 1801257

CALCULATED PROPERTIES

• Acid pKa: 12.301805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.651993
• LogD (pH = 7.4): 5.651988
• Log P: 5.651993
• Molar Refractivity: 117.293 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