3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid

C18H23N3O7 — CID 163455800

IUPAC3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1c(OC2CN(C(O)Cn3ccnc3)C2)ccc(CCC(O)O)c1O
InChIInChI=1S/C18H23N3O7/c22-14(9-20-6-5-19-10-20)21-7-12(8-21)28-13-3-1-11(2-4-15(23)24)17(25)16(13)18(26)27/h1,3,5-6,10,12,14-15,22-25H,2,4,7-9H2,(H,26,27)
InChIKeyBKJDAGPSJMIRTM-UHFFFAOYSA-N
MW393.40 g/mol
LogP-0.39
Rot. Bonds9

About 3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid

3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid (PubChem CID 163455800) has the molecular formula C18H23N3O7 and a molecular weight of 393.40 g/mol. Its IUPAC name is 3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid
PubChem CID163455800
Molecular FormulaC18H23N3O7
Molecular Weight393.40 g/mol
Exact Mass393.15
IUPAC Name3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid
SMILESO=C(O)c1c(OC2CN(C(O)Cn3ccnc3)C2)ccc(CCC(O)O)c1O
InChIInChI=1S/C18H23N3O7/c22-14(9-20-6-5-19-10-20)21-7-12(8-21)28-13-3-1-11(2-4-15(23)24)17(25)16(13)18(26)27/h1,3,5-6,10,12,14-15,22-25H,2,4,7-9H2,(H,26,27)
InChIKeyBKJDAGPSJMIRTM-UHFFFAOYSA-N
XLogP-0.39
TPSA148.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 5-0.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid
CID 147166354
3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid
CID 142514003
CID 163584406
CID 163584406
3-(2-ethylphenoxy)-N-[(2S)-1-imidazol-1-ylbutan-2-yl]azetidine-1-carboxamide
CID 126436612
3-(2-boronoethyl)-2-hydroxy-6-[1-(piperidine-4-carbonyl)azetidin-3-yl]oxybenzoic acid
CID 152568012
6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 151005809
disodium bis(3,3-dihydroxy-9-[1-(2-imidazol-1-ylacetyl)azetidin-3-yl]oxy-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(6),7,9-triene-10-carboxylic acid)
CID 156631673
6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid
CID 163677364
3-(2-boronoethyl)-6-(1-carbamimidoylazetidin-3-yl)oxy-2-hydroxybenzoic acid
CID 142513905
2-cyclobutyloxy-N-[(2S)-1-imidazol-1-ylpropan-2-yl]benzamide
CID 97088063
2-cyclobutyloxy-N-(1-imidazol-1-ylpropan-2-yl)benzamide
CID 71875442
6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 150980184

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid?
The IUPAC name of 3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid (CID 163455800) is 3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid.
What is the SMILES notation for 3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid?
The canonical SMILES for 3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid is O=C(O)c1c(OC2CN(C(O)Cn3ccnc3)C2)ccc(CCC(O)O)c1O.
What is the InChIKey of 3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid?
The InChIKey is BKJDAGPSJMIRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O7/c22-14(9-20-6-5-19-10-20)21-7-12(8-21)28-13-3-1-11(2-4-15(23)24)17(25)16(13)18(26)27/h1,3,5-6,10,12,14-15,22-25H,2,4,7-9H2,(H,26,27).
What are the key properties of 3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid?
3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid has a molecular weight of 393.40 g/mol, XLogP of -0.39, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dihydroxypropyl)-2-hydroxy-6-[1-(1-hydroxy-2-imidazol-1-ylethyl)azetidin-3-yl]oxybenzoic acid is sourced from PubChem (CID 163455800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).