(2S)-2-amino-6-formamidohexanoic acid

• ChemBase ID: 103277
• Molecular Formular: C7H14N2O3
• Molecular Mass: 174.19766
• Monoisotopic Mass: 174.10044232
• SMILES: N[C@@H](CCCCNC=O)C(=O)O
• Canonical SMILES: O=CNCCCC[C@@H](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)/t6-/m0/s1
• InChIKey: KLPJXDPPMSJWKI-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-6-formamidohexanoic acid
• IUPAC Traditional name: (2S)-2-amino-6-formamidohexanoic acid
• Synonyms: N-ε-FORMYL-L-LYSINE

Database IDs

• CAS Number: 1190-48-3
• PubChem SID: 162091278
• PubChem CID: 70923

CALCULATED PROPERTIES

• 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
• Polarizability: 16.951561 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C