tert-butyl N-[(1S)-5-acetamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]pentyl]carbamate

• ChemBase ID: 106452
• Molecular Formular: C23H31N3O6
• Molecular Mass: 445.50874
• Monoisotopic Mass: 445.22128573
• SMILES: CC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)oc(=O)cc2C
• Canonical SMILES: CC(=O)NCCCC[C@@H](C(=O)Nc1ccc2c(c1)oc(=O)cc2C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H31N3O6/c1-14-12-20(28)31-19-13-16(9-10-17(14)19)25-21(29)18(8-6-7-11-24-15(2)27)26-22(30)32-23(3,4)5/h9-10,12-13,18H,6-8,11H2,1-5H3,(H,24,27)(H,25,29)(H,26,30)/t18-/m0/s1
• InChIKey: SUTRDULVNIPNLW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-5-acetamido-1-[(4-methyl-2-oxo-2H-chromen-7-yl)carbamoyl]pentyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-5-acetamido-1-[(4-methyl-2-oxochromen-7-yl)carbamoyl]pentyl]carbamate
• Synonyms: Boc-Lys(Ac)-AMC; Boc-L(Ac)-AMC; Boc-Lys(Ac)-7-Amino-4-Methylcoumarin

Database IDs

• PubChem SID: 162105463
• PubChem CID: 9846360

CALCULATED PROPERTIES

• Acid pKa: 12.829466
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.144142
• LogD (pH = 7.4): 2.1441407
• Log P: 2.1441424
• Molar Refractivity: 120.1762 cm^3
• Polarizability: 45.84251 Å^3
• Polar Surface Area: 122.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 03AMC172

A fluorogenic substrate for Histone Deacetylase.