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

• ChemBase ID: 198024
• Molecular Formular: C26H28ClNO6
• Molecular Mass: 485.95662
• Monoisotopic Mass: 485.1605153
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H28ClNO6/c1-4-5-11-18-12-23(29)33-21-14-22(20(27)13-19(18)21)34-25(30)24(16(2)3)28-26(31)32-15-17-9-7-6-8-10-17/h6-10,12-14,16,24H,4-5,11,15H2,1-3H3,(H,28,31)/t24-/m0/s1
• InChIKey: HRPSSUHBVNKVQY-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253934
• PubChem CID: 1752235

CALCULATED PROPERTIES

• Acid pKa: 12.302849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.3225064
• LogD (pH = 7.4): 6.3225017
• Log P: 6.3225064
• Molar Refractivity: 128.1 cm^3
• Polarizability: 50.10929 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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