(2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-4-yl)propanoic acid

• ChemBase ID: 131399
• Molecular Formular: C9H14N4O3
• Molecular Mass: 226.23246
• Monoisotopic Mass: 226.10659033
• SMILES: C[C@@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O)N
• Canonical SMILES: C[C@@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]cn1)N
• InChI: InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1
• InChIKey: XZWXFWBHYRFLEF-FSPLSTOPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-aminopropanamido]-3-(1H-imidazol-4-yl)propanoic acid
• Synonyms: Ala-His

Database IDs

• CAS Number: 3253-17-6
• EC Number: 221-845-3
• MDL Number: MFCD00037853
• PubChem SID: 24890550; 162225677
• PubChem CID: 9837455

CALCULATED PROPERTIES

• Acid pKa: 3.360324
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.5731506
• LogD (pH = 7.4): -3.8465512
• Log P: -3.8904555
• Molar Refractivity: 54.7907 cm^3
• Polarizability: 21.548273 Å^3
• Polar Surface Area: 121.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C