2-{2-[2-(2-amino-3-methylbutanamido)-3-hydroxybutanamido]-3-sulfanylpropanamido}acetic acid

• ChemBase ID: 131420
• Molecular Formular: C14H26N4O6S
• Molecular Mass: 378.44444
• Monoisotopic Mass: 378.15730557
• SMILES: CC(C)C(C(=O)NC(C(C)O)C(=O)NC(CS)C(=O)NCC(=O)O)N
• Canonical SMILES: SCC(C(=O)NCC(=O)O)NC(=O)C(C(O)C)NC(=O)C(C(C)C)N
• InChI: InChI=1S/C14H26N4O6S/c1-6(2)10(15)13(23)18-11(7(3)19)14(24)17-8(5-25)12(22)16-4-9(20)21/h6-8,10-11,19,25H,4-5,15H2,1-3H3,(H,16,22)(H,17,24)(H,18,23)(H,20,21)
• InChIKey: PWFIBKCXTPLSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-amino-3-methylbutanamido)-3-hydroxybutanamido]-3-sulfanylpropanamido}acetic acid
• IUPAC Traditional name: {2-[2-(2-amino-3-methylbutanamido)-3-hydroxybutanamido]-3-sulfanylpropanamido}acetic acid
• Synonyms: Val-Thr-Cys-Gly

Database IDs

• CAS Number: 131204-46-1
• MDL Number: MFCD00171736
• PubChem SID: 162225698
• PubChem CID: 5253208

CALCULATED PROPERTIES

• Acid pKa: 3.2207599
• H Acceptors: 7
• H Donor: 7
• LogD (pH = 5.5): -4.715781
• LogD (pH = 7.4): -4.7727146
• Log P: -4.7162313
• Molar Refractivity: 90.58 cm^3
• Polarizability: 36.061554 Å^3
• Polar Surface Area: 170.85 Å^2
• Rotatable Bonds: 10
• 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

• Compostion: Peptide content, ~70%

DETAILS

Sigma Aldrich - V2632

Biochem/physiol Actions
Hematopoietic cell adhesion peptide from the malarial circumsporozoite protein