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

• ChemBase ID: 198279
• Molecular Formular: C27H31NO6
• Molecular Mass: 465.53814
• Monoisotopic Mass: 465.21513772
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)C(NC(=O)OC(C)(C)C)CCC)Cc1ccccc1
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H31NO6/c1-6-10-22(28-26(31)34-27(3,4)5)25(30)32-19-13-14-20-17(2)21(24(29)33-23(20)16-19)15-18-11-8-7-9-12-18/h7-9,11-14,16,22H,6,10,15H2,1-5H3,(H,28,31)
• InChIKey: LKBHMAFCXXCZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254189
• PubChem CID: 3597042

CALCULATED PROPERTIES

• Acid pKa: 12.9475975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.767761
• LogD (pH = 7.4): 5.7677603
• Log P: 5.767761
• Molar Refractivity: 127.8677 cm^3
• Polarizability: 50.03905 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds