(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]pentanedioic acid; acetic acid

• ChemBase ID: 103026
• Molecular Formular: C13H25N5O7
• Molecular Mass: 363.3669
• Monoisotopic Mass: 363.17539817
• SMILES: CC(=O)O.N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)N.CC(=O)O
• InChI: InChI=1S/C11H21N5O5.C2H4O2/c12-6(2-1-5-15-11(13)14)9(19)16-7(10(20)21)3-4-8(17)18;1-2(3)4/h6-7H,1-5,12H2,(H,16,19)(H,17,18)(H,20,21)(H4,13,14,15);1H3,(H,3,4)/t6-,7-;/m0./s1
• InChIKey: GBKKXOZVDFDMNG-LEUCUCNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]pentanedioic acid; acetic acid
• IUPAC Traditional name: acetic acid; arg-glu
• Synonyms: L-ARGINYL-L-GLUTAMIC ACID HYDRATE

Database IDs

• CAS Number: 79220-32-9
• PubChem SID: 162090257
• PubChem CID: 56927785

CALCULATED PROPERTIES

• LogD (pH = 5.5): -6.2918878
• LogD (pH = 7.4): -6.358861
• Log P: -6.2864337
• Molar Refractivity: 82.0109 cm^3
• Polarizability: 27.990162 Å^3
• Polar Surface Area: 191.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 3.2391117
• H Acceptors: 9
• H Donor: 7

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02150391

Acetate Salt