4-methyl-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 195466
• Molecular Formular: C25H29NO6
• Molecular Mass: 439.50086
• Monoisotopic Mass: 439.19948765
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)cccc3
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)c1c2cccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H29NO6/c1-14(2)13-19(26-24(29)32-25(4,5)6)23(28)30-20-12-11-17-16-9-7-8-10-18(16)22(27)31-21(17)15(20)3/h7-12,14,19H,13H2,1-6H3,(H,26,29)/t19-/m0/s1
• InChIKey: QJRIPHNHMGPTED-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-oxo-6H-benzo[c]chromen-3-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 4-methyl-6-oxobenzo[c]chromen-3-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164251376
• PubChem CID: 1749033

CALCULATED PROPERTIES

• Acid pKa: 13.068946
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.4368515
• LogD (pH = 7.4): 5.436851
• Log P: 5.436852
• Molar Refractivity: 119.5129 cm^3
• Polarizability: 47.77363 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