(2S)-2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}butanedioic acid

• ChemBase ID: 312878
• Molecular Formular: C12H22N6O6
• Molecular Mass: 346.33968
• Monoisotopic Mass: 346.16008245
• SMILES: [C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N)(CC(=O)O)C(=O)O
• Canonical SMILES: NC(=N)NCCC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)O)CC(=O)O)N
• InChI: InChI=1S/C12H22N6O6/c13-6(2-1-3-16-12(14)15)10(22)17-5-8(19)18-7(11(23)24)4-9(20)21/h6-7H,1-5,13H2,(H,17,22)(H,18,19)(H,20,21)(H,23,24)(H4,14,15,16)/t6-,7-/m0/s1
• InChIKey: IYMAXBFPHPZYIK-BQBZGAKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}butanedioic acid
• IUPAC Traditional name: arginylglycylaspartic acid
• Synonyms: Arginine-Glycine-Aspartic Acid; RGD (Arg-Gly-Asp) Peptides

Database IDs

• CAS Number: 99896-85-2

CALCULATED PROPERTIES

• Acid pKa: 3.0666113
• H Acceptors: 10
• H Donor: 8
• LogD (pH = 5.5): -7.702653
• LogD (pH = 7.4): -7.7261605
• Log P: -7.667074
• Molar Refractivity: 90.0594 cm^3
• Polarizability: 31.13903 Å^3
• Polar Surface Area: 220.72 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Integrase

Product Information

• Salt Data: Free Base