3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 195336
• Molecular Formular: C23H31NO6
• Molecular Mass: 417.49534
• Monoisotopic Mass: 417.21513772
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C23H31NO6/c1-12(2)9-16(24-22(27)30-23(6,7)8)21(26)29-18-11-13(3)10-17-19(18)14(4)15(5)20(25)28-17/h10-12,16H,9H2,1-8H3,(H,24,27)/t16-/m0/s1
• InChIKey: PTWHYUUSDAANAC-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,7-trimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 3,4,7-trimethyl-2-oxochromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164251246
• PubChem CID: 1748754

CALCULATED PROPERTIES

• Acid pKa: 13.196213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.989829
• LogD (pH = 7.4): 4.9898286
• Log P: 4.989829
• Molar Refractivity: 112.7615 cm^3
• Polarizability: 44.07353 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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