(2S)-6-amino-2-acetamido-N-methylhexanamide

• ChemBase ID: 131234
• Molecular Formular: C9H19N3O2
• Molecular Mass: 201.26606
• Monoisotopic Mass: 201.14772686
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)NC
• Canonical SMILES: NCCCC[C@@H](C(=O)NC)NC(=O)C
• InChI: InChI=1S/C9H19N3O2/c1-7(13)12-8(9(14)11-2)5-3-4-6-10/h8H,3-6,10H2,1-2H3,(H,11,14)(H,12,13)/t8-/m0/s1
• InChIKey: FECUPDBTEVPIIE-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-6-amino-2-acetamido-N-methylhexanamide
• IUPAC Traditional name: (2S)-6-amino-2-acetamido-N-methylhexanamide
• Synonyms: Nα-Acetyl-L-lysine-N-methylamide

Database IDs

• CAS Number: 6367-10-8
• EC Number: 228-860-4
• MDL Number: MFCD00044694
• PubChem SID: 24891165; 162225512
• PubChem CID: 111199

CALCULATED PROPERTIES

• Acid pKa: 13.184172
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -4.4990163
• LogD (pH = 7.4): -4.0791216
• Log P: -1.475032
• Molar Refractivity: 53.9722 cm^3
• Polarizability: 21.273127 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• Storage Temperature: -20°C