2-amino-6-formamidohexanoic acid

• ChemBase ID: 132436
• Molecular Formular: C7H14N2O3
• Molecular Mass: 174.19766
• Monoisotopic Mass: 174.10044232
• SMILES: C(CCNC=O)CC(C(=O)O)N
• Canonical SMILES: O=CNCCCCC(C(=O)O)N
• InChI: InChI=1S/C7H14N2O3/c8-6(7(11)12)3-1-2-4-9-5-10/h5-6H,1-4,8H2,(H,9,10)(H,11,12)
• InChIKey: KLPJXDPPMSJWKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6-formamidohexanoic acid
• IUPAC Traditional name: L-lysine, N -formyl-
• Synonyms: Nε-Formyl-L-lysine

Database IDs

• CAS Number: 1190-48-3
• MDL Number: MFCD00037362
• PubChem SID: 24894995; 162226713
• PubChem CID: 4360

CALCULATED PROPERTIES

• Polarizability: 16.951561 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 2.3536031
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.202848
• LogD (pH = 7.4): -3.2056131
• Log P: -3.2027557
• Molar Refractivity: 42.7628 cm^3

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter