5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid

C18H21N3O6 — CID 168560486

IUPAC5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(NC2=CC(=O)N(CCO)C2=O)ccc1NCC1CCCO1
InChIInChI=1S/C18H21N3O6/c22-6-5-21-16(23)9-15(17(21)24)20-11-3-4-14(13(8-11)18(25)26)19-10-12-2-1-7-27-12/h3-4,8-9,12,19-20,22H,1-2,5-7,10H2,(H,25,26)
InChIKeyMYIUPIUJAHUURR-UHFFFAOYSA-N
MW375.38 g/mol
LogP0.63
Rot. Bonds8

About 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid

5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid (PubChem CID 168560486) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid
PubChem CID168560486
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Name5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1cc(NC2=CC(=O)N(CCO)C2=O)ccc1NCC1CCCO1
InChIInChI=1S/C18H21N3O6/c22-6-5-21-16(23)9-15(17(21)24)20-11-3-4-14(13(8-11)18(25)26)19-10-12-2-1-7-27-12/h3-4,8-9,12,19-20,22H,1-2,5-7,10H2,(H,25,26)
InChIKeyMYIUPIUJAHUURR-UHFFFAOYSA-N
XLogP0.63
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 168558552
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 168559917
5-(carbamothioylamino)-2-(oxolan-2-ylmethylamino)benzoic acid
CID 169357000
5-fluoro-2-(oxolan-2-ylmethylamino)benzoic acid
CID 63673824
5-methyl-2-(oxan-2-ylmethylamino)benzoic acid
CID 62516569
5-isocyanato-2-(oxolan-2-ylmethylamino)benzoic acid
CID 169352949
5-(cyclopropylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99982875
2-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
CID 168556316
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzenesulfonic acid
CID 168556010
2-amino-4-(oxolan-2-ylmethylamino)benzoic acid
CID 104500178
5-(cyclohexylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99983158
5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-1H-indazole-7-carboxylic acid
CID 168560124

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid?
The IUPAC name of 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid (CID 168560486) is 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid?
The canonical SMILES for 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid is O=C(O)c1cc(NC2=CC(=O)N(CCO)C2=O)ccc1NCC1CCCO1.
What is the InChIKey of 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid?
The InChIKey is MYIUPIUJAHUURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c22-6-5-21-16(23)9-15(17(21)24)20-11-3-4-14(13(8-11)18(25)26)19-10-12-2-1-7-27-12/h3-4,8-9,12,19-20,22H,1-2,5-7,10H2,(H,25,26).
What are the key properties of 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid?
5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid has a molecular weight of 375.38 g/mol, XLogP of 0.63, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-(oxolan-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 168560486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).