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

• ChemBase ID: 196022
• Molecular Formular: C27H31NO7
• Molecular Mass: 481.53754
• Monoisotopic Mass: 481.21005234
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C27H31NO7/c1-16(2)13-22(28-26(31)35-27(3,4)5)25(30)33-19-11-12-20-21(15-24(29)34-23(20)14-19)17-7-9-18(32-6)10-8-17/h7-12,14-16,22H,13H2,1-6H3,(H,28,31)/t22-/m0/s1
• InChIKey: IVAIWKDWMAZXFV-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251932
• PubChem CID: 1799893

CALCULATED PROPERTIES

• Acid pKa: 12.913384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0569897
• LogD (pH = 7.4): 5.0569887
• Log P: 5.0569897
• Molar Refractivity: 139.0971 cm^3
• Polarizability: 50.721977 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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