3-[3-(2-carboxyethyl)-2H-benzimidazol-1-yl]propanoic acid

C13H16N2O4 — CID 1093077

IUPAC3-[3-(2-carboxyethyl)-2H-benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCN1CN(CCC(=O)O)c2ccccc21
InChIInChI=1S/C13H16N2O4/c16-12(17)5-7-14-9-15(8-6-13(18)19)11-4-2-1-3-10(11)14/h1-4H,5-9H2,(H,16,17)(H,18,19)
InChIKeyJXTSCUHVJOPVAB-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.22
Rot. Bonds6

About 3-[3-(2-carboxyethyl)-2H-benzimidazol-1-yl]propanoic acid

3-[3-(2-carboxyethyl)-2H-benzimidazol-1-yl]propanoic acid (PubChem CID 1093077) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 3-[3-(2-carboxyethyl)-2H-benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethyl)-2H-benzimidazol-1-yl]propanoic acid
PubChem CID1093077
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name3-[3-(2-carboxyethyl)-2H-benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CCN1CN(CCC(=O)O)c2ccccc21
InChIInChI=1S/C13H16N2O4/c16-12(17)5-7-14-9-15(8-6-13(18)19)11-4-2-1-3-10(11)14/h1-4H,5-9H2,(H,16,17)(H,18,19)
InChIKeyJXTSCUHVJOPVAB-UHFFFAOYSA-N
XLogP1.22
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1H-Benzimidazole-1-propanoic acid, 2,3-dihydro-2-oxo-
CID 156358
2-(3-(carboxymethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid
CID 228472
3-[3-(2-carboxyethyl)-2-sulfanylidene-2,3-dihydro-1H-1,3-benzodiazol-1-yl]propanoic acid
CID 677363
ethyl 3-[3-(3-ethoxy-3-oxopropyl)-2-thioxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl]propanoate
CID 2732314
2,3-Dihydro-3-methyl-2-oxo-1H-benzimidazole-1-propanoic acid
CID 661355
2-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid
CID 773560
(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 10845408
N,N-diethyl-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 946369
3-(3-Methyl-2-thioxo-2,3-dihydro-benzoimidazol-1-yl)-propionic acid
CID 768220
(2-Imino-3-methyl-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid
CID 590229
3-(1-Cyclohexen-1-yl)-2,3-dihydro-2-oxo-1H-benzimidazole-1-acetic acid
CID 39870952
(3-Allyl-2-imino-2,3-dihydro-benzoimidazol-1-YL)-acetic acid hydrobromide
CID 6603613

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethyl)-2H-benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethyl)-2H-benzimidazol-1-yl]propanoic acid (CID 1093077) is 3-[3-(2-carboxyethyl)-2H-benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethyl)-2H-benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethyl)-2H-benzimidazol-1-yl]propanoic acid is O=C(O)CCN1CN(CCC(=O)O)c2ccccc21.
What is the InChIKey of 3-[3-(2-carboxyethyl)-2H-benzimidazol-1-yl]propanoic acid?
The InChIKey is JXTSCUHVJOPVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c16-12(17)5-7-14-9-15(8-6-13(18)19)11-4-2-1-3-10(11)14/h1-4H,5-9H2,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(2-carboxyethyl)-2H-benzimidazol-1-yl]propanoic acid?
3-[3-(2-carboxyethyl)-2H-benzimidazol-1-yl]propanoic acid has a molecular weight of 264.28 g/mol, XLogP of 1.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethyl)-2H-benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 1093077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).