2-[(4,5-dihydro-1H-imidazol-2-yl)amino]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 16778
• Molecular Formular: C8H15N3O2S
• Molecular Mass: 217.2886
• Monoisotopic Mass: 217.08849774
• SMILES: C1(=NCCN1)NC(CCSC)C(=O)O
• Canonical SMILES: CSCCC(C(=O)O)NC1=NCCN1
• InChI: InChI=1S/C8H15N3O2S/c1-14-5-2-6(7(12)13)11-8-9-3-4-10-8/h6H,2-5H2,1H3,(H,12,13)(H2,9,10,11)
• InChIKey: NLUKPJZRBJDJBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,5-dihydro-1H-imidazol-2-yl)amino]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(4,5-dihydro-1H-imidazol-2-ylamino)-4-(methylsulfanyl)butanoic acid
• Synonyms: 2-(4,5-Dihydro-1H-imidazol-2-ylamino)-4-methylsulfanyl-butyric acid

Database IDs

• MDL Number: MFCD06589796
• PubChem SID: 160980085
• PubChem CID: 3154176

CALCULATED PROPERTIES

• Acid pKa: 3.566706
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.580395
• LogD (pH = 7.4): -1.5763254
• Log P: -1.5763725
• Molar Refractivity: 55.588 cm^3
• Polarizability: 21.378834 Å^3
• Polar Surface Area: 73.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false