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

• ChemBase ID: 110258
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ncn(c1)Cc1ccccc1)N
• InChI: InChI=1S/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18)/t12-/m0/s1
• InChIKey: NMXSWQMJOZUQKY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1-benzyl-1H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid
• Synonyms: N-BENZYL-L-HISTIDINE

Database IDs

• CAS Number: 16832-24-9
• PubChem SID: 162095427
• PubChem CID: 193138

CALCULATED PROPERTIES

• Acid pKa: 1.9421574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7917064
• LogD (pH = 7.4): -1.3391442
• Log P: -1.3462337
• Molar Refractivity: 67.0026 cm^3
• Polarizability: 26.061405 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05214292

MP Biomedicals Rare Chemical collection