3-{[3-(1H-imidazol-1-yl)propyl]carbamoyl}propanoic acid

• ChemBase ID: 14199
• Molecular Formular: C10H15N3O3
• Molecular Mass: 225.2444
• Monoisotopic Mass: 225.11134136
• SMILES: n1(CCCNC(=O)CCC(=O)O)ccnc1
• Canonical SMILES: O=C(CCC(=O)O)NCCCn1cncc1
• InChI: InChI=1S/C10H15N3O3/c14-9(2-3-10(15)16)12-4-1-6-13-7-5-11-8-13/h5,7-8H,1-4,6H2,(H,12,14)(H,15,16)
• InChIKey: WQCGNDJXYQJJSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(1H-imidazol-1-yl)propyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-{[3-(imidazol-1-yl)propyl]carbamoyl}propanoic acid
• Synonyms: 4-{[3-(1H-Imidazol-1-yl)propyl]amino}-4-oxobutanoic acid

Database IDs

• MDL Number: MFCD01352655
• PubChem SID: 160977506
• PubChem CID: 3132072

CALCULATED PROPERTIES

• Acid pKa: 4.234625
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8337027
• LogD (pH = 7.4): -2.529056
• Log P: -1.8870412
• Molar Refractivity: 57.0618 cm^3
• Polarizability: 21.843153 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false