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

• ChemBase ID: 197342
• Molecular Formular: C27H30ClNO6
• Molecular Mass: 499.9832
• Monoisotopic Mass: 499.17616537
• SMILES: c12c(c(cc(=O)o1)CCCC)cc(c(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)Cl
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc(Cl)c(c2)OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H30ClNO6/c1-5-6-12-18-14-24(30)33-22-16-23(20(28)15-19(18)22)34-25(31)21(13-17-10-8-7-9-11-17)29-26(32)35-27(2,3)4/h7-11,14-16,21H,5-6,12-13H2,1-4H3,(H,29,32)/t21-/m0/s1
• InChIKey: KHPSVQBDUNDOFD-NRFANRHFSA-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-phenylpropanoate
• IUPAC Traditional name: 4-butyl-6-chloro-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164253252
• PubChem CID: 1750922

CALCULATED PROPERTIES

• Acid pKa: 12.365407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.420824
• LogD (pH = 7.4): 6.4208198
• Log P: 6.420824
• Molar Refractivity: 132.9164 cm^3
• Polarizability: 51.94875 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