4-butyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 196838
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)C)CCCC
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)cc(c2)C
• InChI: InChI=1S/C22H29NO6/c1-7-8-9-15-12-18(24)27-16-10-13(2)11-17(19(15)16)28-20(25)14(3)23-21(26)29-22(4,5)6/h10-12,14H,7-9H2,1-6H3,(H,23,26)/t14-/m0/s1
• InChIKey: MEOZTOQWSMWYSH-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-7-methyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4-butyl-7-methyl-2-oxochromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164252748
• PubChem CID: 1749745

CALCULATED PROPERTIES

• Acid pKa: 13.057004
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.6738744
• LogD (pH = 7.4): 4.6738734
• Log P: 4.6738744
• Molar Refractivity: 108.5338 cm^3
• Polarizability: 42.237907 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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