(2S)-2,5-diamino-2-(difluoromethyl)pentanoic acid

• ChemBase ID: 3497
• Molecular Formular: C6H12F2N2O2
• Molecular Mass: 182.1684864
• Monoisotopic Mass: 182.08668407
• SMILES: NCCC[C@@](N)(C(F)F)C(=O)O
• Canonical SMILES: NCCC[C@](C(=O)O)(C(F)F)N
• InChI: InChI=1S/C6H12F2N2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)/t6-/m1/s1
• InChIKey: VLCYCQAOQCDTCN-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,5-diamino-2-(difluoromethyl)pentanoic acid
• IUPAC Traditional name: @α-difluoromethylornithine
• Synonyms: Alpha-Difluoromethylornithine

Database IDs

• PubChem SID: 46506167; 160966936
• PubChem CID: 6992039

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1902723
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.6604857
• LogD (pH = 7.4): -3.131913
• Log P: -2.9084373
• Molar Refractivity: 37.7336 cm^3
• Polarizability: 15.039927 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.05
• LOG S: -0.56
• Solubility (Water): 5.00e+01 g/l

DETAILS

DrugBank - DB03856

Drug information: experimental