2-[4-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid

C11H12N2O8 — CID 174290538

IUPAC2-[4-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1nc[nH]c1C(CC(=O)O)C(=O)O
InChIInChI=1S/C11H12N2O8/c14-6(15)1-4(10(18)19)8-9(13-3-12-8)5(11(20)21)2-7(16)17/h3-5H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyZTXVTZDXJZFPCM-UHFFFAOYSA-N
MW300.22 g/mol
LogP-0.30
Rot. Bonds8

About 2-[4-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid

2-[4-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid (PubChem CID 174290538) has the molecular formula C11H12N2O8 and a molecular weight of 300.22 g/mol. Its IUPAC name is 2-[4-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid.

Molecular Properties

Compound Name2-[4-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid
PubChem CID174290538
Molecular FormulaC11H12N2O8
Molecular Weight300.22 g/mol
Exact Mass300.06
IUPAC Name2-[4-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)c1nc[nH]c1C(CC(=O)O)C(=O)O
InChIInChI=1S/C11H12N2O8/c14-6(15)1-4(10(18)19)8-9(13-3-12-8)5(11(20)21)2-7(16)17/h3-5H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyZTXVTZDXJZFPCM-UHFFFAOYSA-N
XLogP-0.30
TPSA177.88 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 5-0.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid
CID 174764952
2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid
CID 174331638
2-pyridin-2-ylbutanedioic acid
CID 67462885
2-[2-bromo-5-(1,2-dicarboxyethyl)-1,3-thiazol-4-yl]butanedioic acid
CID 174699186
2-[2-(1,2-dicarboxyethyl)-3-nitro-4-pyridinyl]butanedioic acid
CID 175299983
4-amino-2-(5-methyl-6-oxo-1H-pyrimidin-4-yl)butanoic acid
CID 136924151
2-phenylbutanedioic acid
CID 161009404
(2R)-2-(furan-2-yl)butanedioic acid
CID 919498
europium;tris(2-phenylbutanedioic acid)
CID 156846982
3-(2-fluorophenyl)-2-(5-iodo-6-oxo-1H-pyrimidin-4-yl)propanoic acid
CID 136972220
[4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide
CID 160665697
2-[4-(4-chloro-2-nitrobenzoyl)-3-(1,2-dicarboxyethyl)-1H-pyrazol-5-yl]butanedioic acid
CID 174327513

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid?
The IUPAC name of 2-[4-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid (CID 174290538) is 2-[4-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid.
What is the SMILES notation for 2-[4-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid?
The canonical SMILES for 2-[4-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid is O=C(O)CC(C(=O)O)c1nc[nH]c1C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[4-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid?
The InChIKey is ZTXVTZDXJZFPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O8/c14-6(15)1-4(10(18)19)8-9(13-3-12-8)5(11(20)21)2-7(16)17/h3-5H,1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[4-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid?
2-[4-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid has a molecular weight of 300.22 g/mol, XLogP of -0.30, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid is sourced from PubChem (CID 174290538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).