4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

• ChemBase ID: 198232
• 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)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C28H33NO7/c1-8-16(2)24(29-27(32)36-28(4,5)6)26(31)34-22-14-13-20-21(15-23(30)35-25(20)17(22)3)18-9-11-19(33-7)12-10-18/h9-16,24H,8H2,1-7H3,(H,29,32)/t16-,24+/m1/s1
• InChIKey: UCZZRUYYZSQQAA-GYCJOSAFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl (2S,3R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl (2S,3R)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate

Database IDs

• PubChem SID: 164254142
• PubChem CID: 1752741

CALCULATED PROPERTIES

• Acid pKa: 12.978184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.648365
• LogD (pH = 7.4): 5.648364
• Log P: 5.648365
• Molar Refractivity: 144.0613 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