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61756-28-3 molecular structure
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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 and InChIs

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

Cite this record

CBID:103773 http://www.chembase.cn/molecule-103773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
61756-28-3
PubChem SID
162090744
PubChem CID
336413

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
MP Biomedicals
02152798 external link Add to cart Please log in.
Data Source Data ID
PubChem 336413 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0305846  H Acceptors
H Donor LogD (pH = 5.5) -8.145512 
LogD (pH = 7.4) -9.769011  Log P -6.6968207 
Molar Refractivity 80.2297 cm3 Polarizability 31.890951 Å3
Polar Surface Area 208.15 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02152798 external link
An eosinophil chemotactic factor of anaphylaxis.

REFERENCES

REFERENCES

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  • • 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).
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PATENTS

PATENTS

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INTERNET

INTERNET

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