8-methyl-2-oxo-4-propyl-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 196921
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C26H29NO6/c1-5-9-19-14-22(28)33-24-17(4)21(13-12-20(19)24)32-25(29)23(16(2)3)27-26(30)31-15-18-10-7-6-8-11-18/h6-8,10-14,16,23H,5,9,15H2,1-4H3,(H,27,30)/t23-/m0/s1
• InChIKey: YMTDSAMLFUTTDH-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoate

Database IDs

• PubChem SID: 164252831
• PubChem CID: 1749921

CALCULATED PROPERTIES

• Acid pKa: 12.980408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.7873144
• LogD (pH = 7.4): 5.7873135
• Log P: 5.7873144
• Molar Refractivity: 123.7354 cm^3
• Polarizability: 48.123165 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