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

• ChemBase ID: 110055
• Molecular Formular: C8H12N4O3
• Molecular Mass: 212.20588
• Monoisotopic Mass: 212.09094026
• SMILES: NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
• Canonical SMILES: NCC(=O)N[C@H](C(=O)O)Cc1c[nH]cn1
• InChI: InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1
• InChIKey: YIWFXZNIBQBFHR-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3486-76-8
• PubChem SID: 162095713
• PubChem CID: 7023107

CALCULATED PROPERTIES

• Acid pKa: 3.2648993
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -5.1203017
• LogD (pH = 7.4): -4.4054747
• Log P: -4.43352
• Molar Refractivity: 50.2968 cm^3
• Polarizability: 19.72883 Å^3
• Polar Surface Area: 121.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05213544

MP Biomedicals Rare Chemical collection