(2S)-6-amino-2-acetamidohexanamide hydrochloride

• ChemBase ID: 159344
• Molecular Formular: C8H18ClN3O2
• Molecular Mass: 223.70042
• Monoisotopic Mass: 223.10875451
• SMILES: NCCCC[C@@H](C(=O)N)NC(=O)C.Cl
• Canonical SMILES: CC(=O)N[C@H](C(=O)N)CCCCN.Cl
• InChI: InChI=1S/C8H17N3O2.ClH/c1-6(12)11-7(8(10)13)4-2-3-5-9;/h7H,2-5,9H2,1H3,(H2,10,13)(H,11,12);1H/t7-;/m0./s1
• InChIKey: LPMFSHANWDFTBS-FJXQXJEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-acetamidohexanamide hydrochloride
• IUPAC Traditional name: (2S)-6-amino-2-acetamidohexanamide hydrochloride
• Synonyms: (2S)-2-(Acetylamino)-6-aminohexanamide Hydrochloride; (S)-2-(Acetylamino)-6-aminohexanamide Monohydrochloride; N-Acetyllysine Amide Hydrochloride; N-Acetyl-L-Lysine Amide Hydrochloride

Database IDs

• CAS Number: 104584-11-4
• PubChem SID: 162253479
• PubChem CID: 56777353

CALCULATED PROPERTIES

• Acid pKa: 13.130143
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.7226915
• LogD (pH = 7.4): -4.3027744
• Log P: -1.698708
• Molar Refractivity: 49.0755 cm^3
• Polarizability: 19.440401 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A185550

A lysine analog used in the preparation of selective synthetic inhibitors of the histone acetyltransferases p300 and PCAF.

REFERENCES

• Lau, O.D. et al.: Mol. Cell, 5, 589 (2000)