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

• ChemBase ID: 122640
• Molecular Formular: C10H15N3O4
• Molecular Mass: 241.2438
• Monoisotopic Mass: 241.10625598
• SMILES: [n+]1(cn(c(c1C)C)[C@H](C(=O)O)CCC(=O)N)[O-]
• Canonical SMILES: [O-][n+]1cn(c(c1C)C)[C@H](C(=O)O)CCC(=O)N
• InChI: InChI=1S/C10H15N3O4/c1-6-7(2)13(17)5-12(6)8(10(15)16)3-4-9(11)14/h5,8H,3-4H2,1-2H3,(H2,11,14)(H,15,16)/t8-/m0/s1
• InChIKey: JWUWLMPKIWTYMC-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216993
• PubChem CID: 17571614

CALCULATED PROPERTIES

• Acid pKa: 3.625904
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3367186
• LogD (pH = 7.4): -3.7997758
• Log P: -0.46571422
• Molar Refractivity: 59.8143 cm^3
• Polarizability: 22.24303 Å^3
• Polar Surface Area: 110.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds