(2S,4R)-2-amino-6-ethanimidamido-4-fluorohexanoic acid

• ChemBase ID: 1605
• Molecular Formular: C8H16FN3O2
• Molecular Mass: 205.2299432
• Monoisotopic Mass: 205.12265499
• SMILES: CC(=N)NCC[C@@H](F)C[C@H](N)C(=O)O
• Canonical SMILES: F[C@@H](C[C@@H](C(=O)O)N)CCNC(=N)C
• InChI: InChI=1S/C8H16FN3O2/c1-5(10)12-3-2-6(9)4-7(11)8(13)14/h6-7H,2-4,11H2,1H3,(H2,10,12)(H,13,14)/t6-,7+/m1/s1
• InChIKey: LTCJJIZTKXNFGK-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-2-amino-6-ethanimidamido-4-fluorohexanoic acid
• IUPAC Traditional name: (2S,4R)-2-amino-6-ethanimidamido-4-fluorohexanoic acid
• Synonyms: 4r-Fluoro-N6-Ethanimidoyl-L-Lysine

Database IDs

• PubChem SID: 160965062; 46508853
• PubChem CID: 448269

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.5425458
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -6.03627
• LogD (pH = 7.4): -5.0569406
• Log P: -3.0733175
• Molar Refractivity: 59.6155 cm^3
• Polarizability: 19.19187 Å^3
• Polar Surface Area: 99.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.23
• LOG S: -2.67
• Solubility (Water): 4.42e-01 g/l

DETAILS

DrugBank - DB01835

Drug information: experimental