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

• ChemBase ID: 196504
• Molecular Formular: C28H33NO6
• Molecular Mass: 479.56472
• Monoisotopic Mass: 479.23078778
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)[C@@H](NC(=O)OC(C)(C)C)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C28H33NO6/c1-17(2)14-23(29-27(32)35-28(4,5)6)26(31)33-20-12-13-21-18(3)22(25(30)34-24(21)16-20)15-19-10-8-7-9-11-19/h7-13,16-17,23H,14-15H2,1-6H3,(H,29,32)/t23-/m0/s1
• InChIKey: MJGOJWGYGKWTFJ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252414
• PubChem CID: 1801041

CALCULATED PROPERTIES

• Acid pKa: 13.000884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.0547805
• LogD (pH = 7.4): 6.0547795
• Log P: 6.0547805
• Molar Refractivity: 132.4163 cm^3
• Polarizability: 51.878498 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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