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

C18H30N2O5 — CID 54454678

IUPAC2-[3-(2,5-dihydroxypyrrol-1-yl)oct-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid
SMILESC=C(C(CCCCC)n1c(O)ccc1O)N(O)C(CC)(CC)C(=O)O
InChIInChI=1S/C18H30N2O5/c1-5-8-9-10-14(19-15(21)11-12-16(19)22)13(4)20(25)18(6-2,7-3)17(23)24/h11-12,14,21-22,25H,4-10H2,1-3H3,(H,23,24)
InChIKeyWXIOEJIYKCRTKP-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.87
Rot. Bonds11

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

2-[3-(2,5-dihydroxypyrrol-1-yl)oct-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid (PubChem CID 54454678) has the molecular formula C18H30N2O5 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-[3-(2,5-dihydroxypyrrol-1-yl)oct-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[3-(2,5-dihydroxypyrrol-1-yl)oct-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid
PubChem CID54454678
Molecular FormulaC18H30N2O5
Molecular Weight354.45 g/mol
Exact Mass354.22
IUPAC Name2-[3-(2,5-dihydroxypyrrol-1-yl)oct-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid
SMILESC=C(C(CCCCC)n1c(O)ccc1O)N(O)C(CC)(CC)C(=O)O
InChIInChI=1S/C18H30N2O5/c1-5-8-9-10-14(19-15(21)11-12-16(19)22)13(4)20(25)18(6-2,7-3)17(23)24/h11-12,14,21-22,25H,4-10H2,1-3H3,(H,23,24)
InChIKeyWXIOEJIYKCRTKP-UHFFFAOYSA-N
XLogP3.87
TPSA106.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.87
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-[3-(2,5-Dihydroxypyrrol-1-yl)dodec-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid
CID 54343922
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-3-methylbutanoic acid
CID 57004172
2-(2,5-Dihydroxypyrrol-1-yl)-3-methylbutanoic acid
CID 76441880
2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 90706187
2-(2,5-Dihydroxy-3-methylpyrrol-1-yl)propanoic acid
CID 90766877
2-[4,10-Bis(carboxymethyl)-7-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 90779802
(2,5-Dihydroxypyrrol-1-yl) 2-(2,6-dimethylpiperidin-1-yl)acetate
CID 91168756
(2,5-Dihydroxypyrrol-1-yl) 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]propanoate
CID 91208863
2-[Carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid
CID 91491216
(2,5-Dihydroxypyrrol-1-yl) 2-[di(propan-2-yl)amino]acetate
CID 91532803
2-[2-[2-[Bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 91568778
(2,5-Dihydroxypyrrol-1-yl) 2-(diethylamino)acetate
CID 91608940

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dihydroxypyrrol-1-yl)oct-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[3-(2,5-dihydroxypyrrol-1-yl)oct-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid (CID 54454678) is 2-[3-(2,5-dihydroxypyrrol-1-yl)oct-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[3-(2,5-dihydroxypyrrol-1-yl)oct-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[3-(2,5-dihydroxypyrrol-1-yl)oct-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid is C=C(C(CCCCC)n1c(O)ccc1O)N(O)C(CC)(CC)C(=O)O.
What is the InChIKey of 2-[3-(2,5-dihydroxypyrrol-1-yl)oct-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid?
The InChIKey is WXIOEJIYKCRTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O5/c1-5-8-9-10-14(19-15(21)11-12-16(19)22)13(4)20(25)18(6-2,7-3)17(23)24/h11-12,14,21-22,25H,4-10H2,1-3H3,(H,23,24).
What are the key properties of 2-[3-(2,5-dihydroxypyrrol-1-yl)oct-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid?
2-[3-(2,5-dihydroxypyrrol-1-yl)oct-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid has a molecular weight of 354.45 g/mol, XLogP of 3.87, 11 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)oct-1-en-2-yl-hydroxyamino]-2-ethylbutanoic acid is sourced from PubChem (CID 54454678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).