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

• ChemBase ID: 287061
• Molecular Formular: C9H14N4O3
• Molecular Mass: 226.23246
• Monoisotopic Mass: 226.10659033
• SMILES: NCCC(=O)N[C@@H](CC1C=NC=N1)C(=O)O
• Canonical SMILES: NCCC(=O)N[C@H](C(=O)O)CC1N=CN=C1
• InChI: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-7H,1-3,10H2,(H,13,14)(H,15,16)/t6?,7-/m0/s1
• InChIKey: LPRWJQIYUVKYCW-MLWJPKLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-aminopropanamido)-3-(4H-imidazol-4-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-(3-aminopropanamido)-3-(4H-imidazol-4-yl)propanoic acid
• Synonyms: L-Carnosine

Database IDs

• CAS Number: 305-84-0
• MDL Number: MFCD00005207
• PubChem SID: 180672592
• PubChem CID: 23547631

CALCULATED PROPERTIES

• Acid pKa: 3.3334787
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.851428
• LogD (pH = 7.4): -4.85111
• Log P: -4.8461766
• Molar Refractivity: 55.1388 cm^3
• Polarizability: 21.402164 Å^3
• Polar Surface Area: 117.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%