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

• ChemBase ID: 132804
• Molecular Formular: C12H24N6O6
• Molecular Mass: 348.35556
• Monoisotopic Mass: 348.17573252
• SMILES: CC(=O)O.C(C[C@@H](C(=O)NCC(=O)O)NC(=O)CN)CNC(=N)N
• Canonical SMILES: CC(=O)O.NCC(=O)N[C@H](C(=O)NCC(=O)O)CCCNC(=N)N
• InChI: InChI=1S/C10H20N6O4.C2H4O2/c11-4-7(17)16-6(2-1-3-14-10(12)13)9(20)15-5-8(18)19;1-2(3)4/h6H,1-5,11H2,(H,15,20)(H,16,17)(H,18,19)(H4,12,13,14);1H3,(H,3,4)/t6-;/m0./s1
• InChIKey: JBEBGKUWGHTBHG-RGMNGODLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-(2-aminoacetamido)-5-carbamimidamidopentanamido]acetic acid; acetic acid
• IUPAC Traditional name: [(2S)-2-(2-aminoacetamido)-5-carbamimidamidopentanamido]acetic acid; acetic acid
• Synonyms: Gly-Gly-Arg acetate salt

Database IDs

• CAS Number: 55033-48-2
• PubChem SID: 162227081
• PubChem CID: 71308599

CALCULATED PROPERTIES

• Acid pKa: 3.523815
• H Acceptors: 8
• H Donor: 7
• LogD (pH = 5.5): -7.5828013
• LogD (pH = 7.4): -5.894221
• Log P: -5.352334
• Molar Refractivity: 79.5301 cm^3
• Polarizability: 26.815615 Å^3
• Polar Surface Area: 183.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97% (HPLC)
• Compostion: Peptide content, ~70%