3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 198257
• Molecular Formular: C27H30ClNO6
• Molecular Mass: 499.9832
• Monoisotopic Mass: 499.17616537
• SMILES: c1(c(c2c(oc1=O)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)c(c2)Cl)C)Cc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1cc2oc(=O)c(c(c2cc1Cl)C)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C27H30ClNO6/c1-15(2)23(29-26(32)35-27(4,5)6)25(31)34-22-14-21-18(13-20(22)28)16(3)19(24(30)33-21)12-17-10-8-7-9-11-17/h7-11,13-15,23H,12H2,1-6H3,(H,29,32)/t23-/m0/s1
• InChIKey: DUXPIHBRMQKISG-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-6-chloro-4-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164254167
• PubChem CID: 1752779

CALCULATED PROPERTIES

• Acid pKa: 12.300642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.29221
• LogD (pH = 7.4): 6.2922053
• Log P: 6.29221
• Molar Refractivity: 132.5431 cm^3
• Polarizability: 51.948177 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