3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 198336
• Molecular Formular: C28H33NO6
• Molecular Mass: 479.56472
• Monoisotopic Mass: 479.23078778
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C28H33NO6/c1-16(2)23(29-27(32)35-28(5,6)7)26(31)33-22-14-13-20-17(3)21(15-19-11-9-8-10-12-19)25(30)34-24(20)18(22)4/h8-14,16,23H,15H2,1-7H3,(H,29,32)/t23-/m0/s1
• InChIKey: WYODQBJQNDCDLS-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254246
• PubChem CID: 1802137

CALCULATED PROPERTIES

• Acid pKa: 13.016738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.2015867
• LogD (pH = 7.4): 6.201586
• Log P: 6.2015867
• Molar Refractivity: 132.7795 cm^3
• Polarizability: 51.80431 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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