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

• ChemBase ID: 796100
• Molecular Formular: C8H12N4O3
• Molecular Mass: 212.20588
• Monoisotopic Mass: 212.09094026
• SMILES: C(C(=O)O)NC(=O)[C@H](Cc1nc[nH]c1)N
• Canonical SMILES: N[C@H](C(=O)NCC(=O)O)Cc1c[nH]cn1
• InChI: InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)/t6-/m0/s1
• InChIKey: LYCVKHSJGDMDLM-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]acetic acid
• IUPAC Traditional name: [(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]acetic acid
• Synonyms: (S)-2-(2-AMino-3-(1H-iMidazol-4-yl)propanaMido)acetic acid

Database IDs

• CAS Number: 2578-58-7

CALCULATED PROPERTIES

• Acid pKa: 3.3378158
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.8288217
• LogD (pH = 7.4): -4.367834
• Log P: -4.3230476
• Molar Refractivity: 50.2968 cm^3
• Polarizability: 19.728836 Å^3
• Polar Surface Area: 121.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%