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

• ChemBase ID: 798492
• Molecular Formular: C6H9N3O2
• Molecular Mass: 155.15456
• Monoisotopic Mass: 155.06947654
• SMILES: N[C@@H](Cn1cncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cn1cncc1)N
• InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)3-9-2-1-8-4-9/h1-2,4-5H,3,7H2,(H,10,11)/t5-/m0/s1
• InChIKey: FWBXNMSLCRNZOV-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(1H-imidazol-1-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(imidazol-1-yl)propanoic acid
• Synonyms: 3-imidazolyl-l-alanine

Database IDs

• CAS Number: 114717-14-5

CALCULATED PROPERTIES

• Acid pKa: 1.8512686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8064494
• LogD (pH = 7.4): -3.290907
• Log P: -3.276037
• Molar Refractivity: 37.6892 cm^3
• Polarizability: 14.774968 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%