2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid

C14H15NO8 — CID 174764952

IUPAC2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid
SMILESCc1cc(C(CC(=O)O)C(=O)O)cnc1C(CC(=O)O)C(=O)O
InChIInChI=1S/C14H15NO8/c1-6-2-7(8(13(20)21)3-10(16)17)5-15-12(6)9(14(22)23)4-11(18)19/h2,5,8-9H,3-4H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyZUNQADLIQYQIEN-UHFFFAOYSA-N
MW325.27 g/mol
LogP0.68
Rot. Bonds8

About 2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid

2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid (PubChem CID 174764952) has the molecular formula C14H15NO8 and a molecular weight of 325.27 g/mol. Its IUPAC name is 2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid.

Molecular Properties

Compound Name2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid
PubChem CID174764952
Molecular FormulaC14H15NO8
Molecular Weight325.27 g/mol
Exact Mass325.08
IUPAC Name2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid
SMILESCc1cc(C(CC(=O)O)C(=O)O)cnc1C(CC(=O)O)C(=O)O
InChIInChI=1S/C14H15NO8/c1-6-2-7(8(13(20)21)3-10(16)17)5-15-12(6)9(14(22)23)4-11(18)19/h2,5,8-9H,3-4H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyZUNQADLIQYQIEN-UHFFFAOYSA-N
XLogP0.68
TPSA162.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-methyl-5-nitro-2-pyridinyl)butanoic acid
CID 104572156
3-amino-3-(6-fluoro-5-methyl-3-pyridinyl)propanoic acid
CID 55272910
2-phenylbutanedioic acid
CID 161009404
2-[4-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid
CID 174290538
2-[4-[2-[4-(1,2-dicarboxyethyl)phenoxy]ethoxy]phenyl]butanedioic acid
CID 5159637
europium;tris(2-phenylbutanedioic acid)
CID 156846982
2-(3,4-diethoxyphenyl)butanedioic acid
CID 4917876
[4-(1,2-dicarboxyethyl)phenyl]-oxoazanium hydroxide
CID 160665697
2-[[2-(3-methyl-2-pyridinyl)acetyl]amino]butanedioic acid
CID 107147287
2-(2,3-dimethylphenyl)butanedioic acid
CID 70454411
2-(5-bromo-3-methyl-2-pyridinyl)-3-(3-chlorophenyl)propanoic acid
CID 104573362
2-[2-(1,2-dicarboxyethyl)-1H-imidazol-5-yl]butanedioic acid
CID 174331638

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid?
The IUPAC name of 2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid (CID 174764952) is 2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid.
What is the SMILES notation for 2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid?
The canonical SMILES for 2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid is Cc1cc(C(CC(=O)O)C(=O)O)cnc1C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid?
The InChIKey is ZUNQADLIQYQIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO8/c1-6-2-7(8(13(20)21)3-10(16)17)5-15-12(6)9(14(22)23)4-11(18)19/h2,5,8-9H,3-4H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid?
2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid has a molecular weight of 325.27 g/mol, XLogP of 0.68, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,2-dicarboxyethyl)-5-methyl-3-pyridinyl]butanedioic acid is sourced from PubChem (CID 174764952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).