2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}acetamido)-3-hydroxypropanamido]-5-carbamimidamidopentanoic acid

• ChemBase ID: 103888
• Molecular Formular: C26H42N8O8
• Molecular Mass: 594.66048
• Monoisotopic Mass: 594.31256034
• SMILES: CCC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CO)C(=O)NC(CCCNC(=N)N)C(=O)O
• Canonical SMILES: OCC(C(=O)NC(C(=O)O)CCCNC(=N)N)NC(=O)CNC(=O)C(C(CC)C)NC(=O)C(Cc1ccc(cc1)O)N
• InChI: InChI=1S/C26H42N8O8/c1-3-14(2)21(34-22(38)17(27)11-15-6-8-16(36)9-7-15)24(40)31-12-20(37)32-19(13-35)23(39)33-18(25(41)42)5-4-10-30-26(28)29/h6-9,14,17-19,21,35-36H,3-5,10-13,27H2,1-2H3,(H,31,40)(H,32,37)(H,33,39)(H,34,38)(H,41,42)(H4,28,29,30)
• InChIKey: MWOGMBZGFFZBMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}acetamido)-3-hydroxypropanamido]-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: 2-[2-(2-{2-[2-amino-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido}acetamido)-3-hydroxypropanamido]-5-carbamimidamidopentanoic acid
• Synonyms: Laminin Fragment; TYR-ILE-GLY-SER-ARG

Database IDs

• CAS Number: 110590-64-2
• PubChem SID: 162092441
• PubChem CID: 4550730

CALCULATED PROPERTIES

• Acid pKa: 3.3797379
• H Acceptors: 12
• H Donor: 11
• LogD (pH = 5.5): -6.386466
• LogD (pH = 7.4): -4.713095
• Log P: -4.3523207
• Molar Refractivity: 160.359 cm^3
• Polarizability: 58.465748 Å^3
• Polar Surface Area: 282.08 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C