2-[3-(2,5-dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid

C22H38N2O5 — CID 54343922

IUPAC2-[3-(2,5-dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid
SMILESC=C(C(CCCCCCCCC)n1c(O)ccc1O)N(O)C(CC)(CC)C(=O)O
InChIInChI=1S/C22H38N2O5/c1-5-8-9-10-11-12-13-14-18(23-19(25)15-16-20(23)26)17(4)24(29)22(6-2,7-3)21(27)28/h15-16,18,25-26,29H,4-14H2,1-3H3,(H,27,28)
InChIKeyUAXZXXZJRLXCBC-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.43
Rot. Bonds15

About 2-[3-(2,5-dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid

2-[3-(2,5-dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid (PubChem CID 54343922) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-[3-(2,5-dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[3-(2,5-dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid
PubChem CID54343922
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Name2-[3-(2,5-dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid
SMILESC=C(C(CCCCCCCCC)n1c(O)ccc1O)N(O)C(CC)(CC)C(=O)O
InChIInChI=1S/C22H38N2O5/c1-5-8-9-10-11-12-13-14-18(23-19(25)15-16-20(23)26)17(4)24(29)22(6-2,7-3)21(27)28/h15-16,18,25-26,29H,4-14H2,1-3H3,(H,27,28)
InChIKeyUAXZXXZJRLXCBC-UHFFFAOYSA-N
XLogP5.43
TPSA106.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 2-[2-[2-cyclohexylethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 54075771
2-[3-(2,5-Dihydroxypyrrol-1-yl)oct-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid
CID 54454678
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid
CID 57004172
2-(2,5-Dihydroxypyrrol-1-yl)-3-methylbutanoic acid
CID 76441880
(2,5-Dihydroxypyrrol-1-yl) 2-(2,6-dimethylpiperidin-1-yl)acetate
CID 91168756
(2,5-Dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate
CID 91532803
(2,5-dihydroxypyrrol-1-yl) 2-[(6E)-3a,4,5,8,9,9a-hexahydrocycloocta[d]triazol-3-yl]acetate
CID 123261239
2-[4-[2-(2,5-Dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-7,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 123369647
[But-1-en-2-yl(but-2-en-2-yl)amino] 4-(2,5-dihydroxy-3-methylpyrrol-1-yl)butanoate
CID 123538296
(2S,3S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylpentanoic acid
CID 123541170

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[3-(2,5-dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid (CID 54343922) is 2-[3-(2,5-dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[3-(2,5-dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[3-(2,5-dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid is C=C(C(CCCCCCCCC)n1c(O)ccc1O)N(O)C(CC)(CC)C(=O)O.
What is the InChIKey of 2-[3-(2,5-dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid?
The InChIKey is UAXZXXZJRLXCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-5-8-9-10-11-12-13-14-18(23-19(25)15-16-20(23)26)17(4)24(29)22(6-2,7-3)21(27)28/h15-16,18,25-26,29H,4-14H2,1-3H3,(H,27,28).
What are the key properties of 2-[3-(2,5-dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid?
2-[3-(2,5-dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid has a molecular weight of 410.56 g/mol, XLogP of 5.43, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid is sourced from PubChem (CID 54343922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).