(2S)-2-{2-[(4S)-4-amino-4-carboxybutyl]carbamimidamido}butanedioic acid

• ChemBase ID: 125925
• Molecular Formular: C10H18N4O6
• Molecular Mass: 290.27312
• Monoisotopic Mass: 290.12263432
• SMILES: O=C(O)C[C@@H](C(=O)O)N/C(=N/CCC[C@H](N)C(=O)O)/N
• Canonical SMILES: N/C(=N\CCC[C@@H](C(=O)O)N)/N[C@H](C(=O)O)CC(=O)O
• InChI: InChI=1S/C10H18N4O6/c11-5(8(17)18)2-1-3-13-10(12)14-6(9(19)20)4-7(15)16/h5-6H,1-4,11H2,(H,15,16)(H,17,18)(H,19,20)(H3,12,13,14)/t5-,6-/m0/s1
• InChIKey: KDZOASGQNOPSCU-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(4S)-4-amino-4-carboxybutyl]carbamimidamido}butanedioic acid
• IUPAC Traditional name: argininosuccinic acid
• Synonyms: Argininosuccinic acid

Database IDs

• CAS Number: 2387-71-5
• PubChem SID: 162220269
• PubChem CID: 16950
• Chemspider ID: 16059
• Wikipedia Title: Argininosuccinic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.1357622
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -6.3052197
• LogD (pH = 7.4): -8.042149
• Log P: -5.8519173
• Molar Refractivity: 65.0188 cm^3
• Polarizability: 25.549032 Å^3
• Polar Surface Area: 188.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false