(2S)-2-amino-5-oxohexanamide

• ChemBase ID: 134049
• Molecular Formular: C6H12N2O2
• Molecular Mass: 144.17168
• Monoisotopic Mass: 144.08987763
• SMILES: CC(=O)CC[C@@H](C(=O)N)N
• Canonical SMILES: CC(=O)CC[C@@H](C(=O)N)N
• InChI: InChI=1S/C6H12N2O2/c1-4(9)2-3-5(7)6(8)10/h5H,2-3,7H2,1H3,(H2,8,10)/t5-/m0/s1
• InChIKey: AULUINXDLCVMOX-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-5-oxohexanamide
• IUPAC Traditional name: (2S)-2-amino-5-oxohexanamide
• Synonyms: L-Isoglutamine; L-Glutamic acid amide

Database IDs

• CAS Number: 636-65-7
• MDL Number: MFCD00135661
• PubChem SID: 162228326; 24895129
• PubChem CID: 16219403

CALCULATED PROPERTIES

• Log P: -1.4091791
• Molar Refractivity: 36.661 cm^3
• Polarizability: 14.624142 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.13389
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.82509
• LogD (pH = 7.4): -2.132356

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C