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

• ChemBase ID: 104812
• Molecular Formular: C10H15N5O4
• Molecular Mass: 269.2572
• Monoisotopic Mass: 269.11240399
• SMILES: NCC(=O)NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
• Canonical SMILES: NCC(=O)NC(C(=O)NCC(=O)O)Cc1c[nH]cn1
• InChI: InChI=1S/C10H15N5O4/c11-2-8(16)15-7(1-6-3-12-5-14-6)10(19)13-4-9(17)18/h3,5,7H,1-2,4,11H2,(H,12,14)(H,13,19)(H,15,16)(H,17,18)
• InChIKey: ADZGCWWDPFDHCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanamido]acetic acid; 2-[2-(2-aminoacetamido)-3-(1H-imidazol-5-yl)propanamido]acetic acid
• IUPAC Traditional name: [2-(2-aminoacetamido)-3-(1H-imidazol-4-yl)propanamido]acetic acid; [2-(2-aminoacetamido)-3-(3H-imidazol-4-yl)propanamido]acetic acid
• Synonyms: GLY-HIS-GLY; Gly-His-Gly

Database IDs

• CAS Number: 7758-33-0
• MDL Number: MFCD00022369
• PubChem SID: 162092227; 24895213
• PubChem CID: 274646

CALCULATED PROPERTIES

• Acid pKa: 3.3191936
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -6.2050433
• LogD (pH = 7.4): -5.524759
• Log P: -5.543891
• Molar Refractivity: 63.666 cm^3
• Polarizability: 24.686117 Å^3
• Polar Surface Area: 150.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

DETAILS

MP Biomedicals - 02157259

For NMR studies of DNA-oligopeptide binding
Crsystalline