2-{2-[2-(2-aminopropanamido)acetamido]-3-hydroxypropanamido}pentanedioic acid

• ChemBase ID: 103773
• Molecular Formular: C13H22N4O8
• Molecular Mass: 362.33578
• Monoisotopic Mass: 362.14376368
• SMILES: CC(N)C(=O)NCC(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)O
• Canonical SMILES: CC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)O)CCC(=O)O)CO)N
• InChI: InChI=1S/C13H22N4O8/c1-6(14)11(22)15-4-9(19)16-8(5-18)12(23)17-7(13(24)25)2-3-10(20)21/h6-8,18H,2-5,14H2,1H3,(H,15,22)(H,16,19)(H,17,23)(H,20,21)(H,24,25)
• InChIKey: VLAFRQCSFRYCLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-(2-aminopropanamido)acetamido]-3-hydroxypropanamido}pentanedioic acid
• IUPAC Traditional name: 2-{2-[2-(2-aminopropanamido)acetamido]-3-hydroxypropanamido}pentanedioic acid
• Synonyms: ALA-GLY-SER-GLU

Database IDs

• CAS Number: 61756-28-3
• PubChem SID: 162090744
• PubChem CID: 336413

CALCULATED PROPERTIES

• Acid pKa: 3.0305846
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): -8.145512
• LogD (pH = 7.4): -9.769011
• Log P: -6.6968207
• Molar Refractivity: 80.2297 cm^3
• Polarizability: 31.890951 Å^3
• Polar Surface Area: 208.15 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02152798

An eosinophil chemotactic factor of anaphylaxis.

REFERENCES

• Goetzl, E.J. and Austen, F., Proc. Natl. Acad. Sci. (USA), 72: 4123 (1975).
• Turnbull, L.W., et al., Immunology, 32: 57 (1977).
• Beswick, P.H. and Kay, A.B., Clin. Exp. Immunol., 43: 399 (1981).