(2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoic acid

• ChemBase ID: 102083
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
• Canonical SMILES: CC(=O)N[C@H](C(=O)O)Cc1c[nH]cn1
• InChI: InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1
• InChIKey: KBOJOGQFRVVWBH-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-acetamido-3-(1H-imidazol-4-yl)propanoic acid
• Synonyms: N-ACETYL-L-HISTIDINE

Database IDs

• CAS Number: 39145-52-3
• PubChem SID: 162088414
• PubChem CID: 75619

CALCULATED PROPERTIES

• Acid pKa: 3.5255127
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5033505
• LogD (pH = 7.4): -3.3589473
• Log P: -2.4723117
• Molar Refractivity: 46.9371 cm^3
• Polarizability: 18.201982 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02100092

Crystalline