1-[(1S)-2-carbamoyl-1-carboxyethyl]-4,5-dimethyl-1H-imidazol-3-ium-3-olate

• ChemBase ID: 119834
• Molecular Formular: C9H13N3O4
• Molecular Mass: 227.21722
• Monoisotopic Mass: 227.09060591
• SMILES: [n+]1(cn(c(c1C)C)[C@@H](CC(=O)N)C(=O)O)[O-]
• Canonical SMILES: [O-][n+]1cn(c(c1C)C)[C@H](C(=O)O)CC(=O)N
• InChI: InChI=1S/C9H13N3O4/c1-5-6(2)12(16)4-11(5)7(9(14)15)3-8(10)13/h4,7H,3H2,1-2H3,(H2,10,13)(H,14,15)/t7-/m0/s1
• InChIKey: HNBNYAFIWDRPTD-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S)-2-carbamoyl-1-carboxyethyl]-4,5-dimethyl-1H-imidazol-3-ium-3-olate
• IUPAC Traditional name: 3-[(1S)-2-carbamoyl-1-carboxyethyl]-4,5-dimethylimidazol-1-ium-1-olate
• Synonyms: (S)-1-(3-amino-1-carboxy-3-oxopropyl)-4,5-dimethyl-1H-imidazole 3-oxide

Database IDs

• PubChem SID: 162108006
• PubChem CID: 24278936

CALCULATED PROPERTIES

• Acid pKa: 3.518287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.7292738
• LogD (pH = 7.4): -4.124475
• Log P: -0.75437546
• Molar Refractivity: 55.0593 cm^3
• Polarizability: 20.430515 Å^3
• Polar Surface Area: 110.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds