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

• ChemBase ID: 195715
• Molecular Formular: C24H33NO6
• Molecular Mass: 431.52192
• Monoisotopic Mass: 431.23078778
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)cc(c2)C
• InChI: InChI=1S/C24H33NO6/c1-8-9-16-13-20(26)29-18-11-15(4)12-19(21(16)18)30-22(27)17(10-14(2)3)25-23(28)31-24(5,6)7/h11-14,17H,8-10H2,1-7H3,(H,25,28)/t17-/m0/s1
• InChIKey: UEEGFNMRXHWPQS-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251625
• PubChem CID: 1799211

CALCULATED PROPERTIES

• Acid pKa: 13.240597
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.483416
• LogD (pH = 7.4): 5.483415
• Log P: 5.483416
• Molar Refractivity: 117.6064 cm^3
• Polarizability: 45.910145 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