3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 197734
• Molecular Formular: C28H33NO6
• Molecular Mass: 479.56472
• Monoisotopic Mass: 479.23078778
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C28H33NO6/c1-16(2)24(29-27(32)35-28(5,6)7)26(31)34-22-14-17(3)13-21-23(22)18(4)20(25(30)33-21)15-19-11-9-8-10-12-19/h8-14,16,24H,15H2,1-7H3,(H,29,32)/t24-/m0/s1
• InChIKey: RGAIWFFHEZVADZ-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164253644
• PubChem CID: 1751776

CALCULATED PROPERTIES

• Acid pKa: 13.071413
• 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: 51.80438 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