(2S)-2-[(3-amino-1-hydroxypropylidene)amino]-3-(1H-imidazol-5-yl)propanoic acid

• ChemBase ID: 796650
• Molecular Formular: C9H14N4O3
• Molecular Mass: 226.23246
• Monoisotopic Mass: 226.10659033
• SMILES: NCCC(=N[C@@H](Cc1cnc[nH]1)C(=O)O)O
• Canonical SMILES: NCCC(=N[C@H](C(=O)O)Cc1[nH]cnc1)O
• InChI: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
• InChIKey: CQOVPNPJLQNMDC-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3-amino-1-hydroxypropylidene)amino]-3-(1H-imidazol-5-yl)propanoic acid
• IUPAC Traditional name: carnosine
• Synonyms: L-Carnosine

Database IDs

• CAS Number: 305-84-0

CALCULATED PROPERTIES

• Acid pKa: 3.4160674
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.652192
• LogD (pH = 7.4): -5.8755956
• Log P: -4.936526
• Molar Refractivity: 56.0836 cm^3
• Polarizability: 21.507528 Å^3
• Polar Surface Area: 124.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%