4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 196111
• Molecular Formular: C28H33NO7
• Molecular Mass: 495.56412
• Monoisotopic Mass: 495.2257024
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C28H33NO7/c1-16(2)14-22(29-27(32)36-28(4,5)6)26(31)34-23-13-12-20-21(15-24(30)35-25(20)17(23)3)18-8-10-19(33-7)11-9-18/h8-13,15-16,22H,14H2,1-7H3,(H,29,32)/t22-/m0/s1
• InChIKey: SDDZFSHXVIIXRN-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate

Database IDs

• PubChem SID: 164252021
• PubChem CID: 1800107

CALCULATED PROPERTIES

• Acid pKa: 12.995288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.570411
• LogD (pH = 7.4): 5.5704103
• Log P: 5.570411
• Molar Refractivity: 144.1383 cm^3
• Polarizability: 52.4858 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