4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 199653
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C
• InChI: InChI=1S/C26H29NO6/c1-5-19-14-23(28)33-24-17(4)22(12-11-20(19)24)32-25(29)21(13-16(2)3)27-26(30)31-15-18-9-7-6-8-10-18/h6-12,14,16,21H,5,13,15H2,1-4H3,(H,27,30)/t21-/m0/s1
• InChIKey: VTMXBRIDAOGXKH-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 4-ethyl-8-methyl-2-oxochromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

Database IDs

• PubChem SID: 164255563
• PubChem CID: 1804262

CALCULATED PROPERTIES

• Acid pKa: 13.043199
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.7093606
• LogD (pH = 7.4): 5.7093596
• Log P: 5.7093606
• Molar Refractivity: 123.8124 cm^3
• Polarizability: 48.12318 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds