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

• ChemBase ID: 196270
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C)C
• Canonical SMILES: CC([C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C)NC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C25H27NO6/c1-14(2)21(26-25(29)30-13-18-9-7-6-8-10-18)24(28)31-20-12-11-19-15(3)16(4)23(27)32-22(19)17(20)5/h6-12,14,21H,13H2,1-5H3,(H,26,29)/t21-/m0/s1
• InChIKey: PBJHDZYMWMUFHK-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252180
• PubChem CID: 1800480

CALCULATED PROPERTIES

• Acid pKa: 12.979796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2937274
• LogD (pH = 7.4): 5.2937264
• Log P: 5.2937274
• Molar Refractivity: 118.8905 cm^3
• Polarizability: 46.284874 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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