2-[2-amino-3-(1H-imidazol-4-yl)propanamido]-3-hydroxypropanoic acid

• ChemBase ID: 104839
• Molecular Formular: C9H14N4O4
• Molecular Mass: 242.23186
• Monoisotopic Mass: 242.10150495
• SMILES: NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)O
• Canonical SMILES: OCC(C(=O)O)NC(=O)C(Cc1c[nH]cn1)N
• InChI: InChI=1S/C9H14N4O4/c10-6(1-5-2-11-4-12-5)8(15)13-7(3-14)9(16)17/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)
• InChIKey: KRBMQYPTDYSENE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-3-(1H-imidazol-4-yl)propanamido]-3-hydroxypropanoic acid; 2-[2-amino-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-[2-amino-3-(1H-imidazol-4-yl)propanamido]-3-hydroxypropanoic acid; 2-[2-amino-3-(3H-imidazol-4-yl)propanamido]-3-hydroxypropanoic acid
• Synonyms: HIS-SER; His-Ser

Database IDs

• CAS Number: 21438-60-8
• MDL Number: MFCD00037857
• PubChem SID: 24895551; 162091969
• PubChem CID: 435727

CALCULATED PROPERTIES

• Acid pKa: 3.227324
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -5.572587
• LogD (pH = 7.4): -4.9479647
• Log P: -4.965348
• Molar Refractivity: 56.9001 cm^3
• Polarizability: 22.236666 Å^3
• Polar Surface Area: 141.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Storage Temperature: -20°C

DETAILS

MP Biomedicals - 02157379

Crystalline