2-[2-(2-amino-5-carbamimidamidopentanamido)-3-hydroxypropanamido]-5-carbamimidamidopentanoic acid

• ChemBase ID: 131362
• Molecular Formular: C15H31N9O5
• Molecular Mass: 417.46394
• Monoisotopic Mass: 417.24481514
• SMILES: C(CC(C(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)O)N)CNC(=N)N
• Canonical SMILES: OCC(C(=O)NC(C(=O)O)CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N
• InChI: InChI=1S/C15H31N9O5/c16-8(3-1-5-21-14(17)18)11(26)24-10(7-25)12(27)23-9(13(28)29)4-2-6-22-15(19)20/h8-10,25H,1-7,16H2,(H,23,27)(H,24,26)(H,28,29)(H4,17,18,21)(H4,19,20,22)
• InChIKey: VENMDXUVHSKEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-amino-5-carbamimidamidopentanamido)-3-hydroxypropanamido]-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: 2-[2-(2-amino-5-carbamimidamidopentanamido)-3-hydroxypropanamido]-5-carbamimidamidopentanoic acid
• Synonyms: Arg-Ser-Arg

Database IDs

• CAS Number: 115035-42-2
• MDL Number: MFCD00058510
• PubChem SID: 162225640
• PubChem CID: 4168450

CALCULATED PROPERTIES

• Acid pKa: 3.39288
• H Acceptors: 12
• H Donor: 11
• LogD (pH = 5.5): -10.784302
• LogD (pH = 7.4): -9.096824
• Log P: -6.6862583
• Molar Refractivity: 123.4874 cm^3
• Polarizability: 39.683464 Å^3
• Polar Surface Area: 265.55 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3