2-[2-(dicarboxymethyl)-5-(methoxymethyl)-3-pyridinyl]propanedioic acid

C13H13NO9 — CID 174432085

IUPAC2-[2-(dicarboxymethyl)-5-(methoxymethyl)-3-pyridinyl]propanedioic acid
SMILESCOCc1cnc(C(C(=O)O)C(=O)O)c(C(C(=O)O)C(=O)O)c1
InChIInChI=1S/C13H13NO9/c1-23-4-5-2-6(7(10(15)16)11(17)18)9(14-3-5)8(12(19)20)13(21)22/h2-3,7-8H,4H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyGNUYSWHZFYVECF-UHFFFAOYSA-N
MW327.25 g/mol
LogP-0.27
Rot. Bonds8

About 2-[2-(dicarboxymethyl)-5-(methoxymethyl)-3-pyridinyl]propanedioic acid

2-[2-(dicarboxymethyl)-5-(methoxymethyl)-3-pyridinyl]propanedioic acid (PubChem CID 174432085) has the molecular formula C13H13NO9 and a molecular weight of 327.25 g/mol. Its IUPAC name is 2-[2-(dicarboxymethyl)-5-(methoxymethyl)-3-pyridinyl]propanedioic acid.

Molecular Properties

Compound Name2-[2-(dicarboxymethyl)-5-(methoxymethyl)-3-pyridinyl]propanedioic acid
PubChem CID174432085
Molecular FormulaC13H13NO9
Molecular Weight327.25 g/mol
Exact Mass327.06
IUPAC Name2-[2-(dicarboxymethyl)-5-(methoxymethyl)-3-pyridinyl]propanedioic acid
SMILESCOCc1cnc(C(C(=O)O)C(=O)O)c(C(C(=O)O)C(=O)O)c1
InChIInChI=1S/C13H13NO9/c1-23-4-5-2-6(7(10(15)16)11(17)18)9(14-3-5)8(12(19)20)13(21)22/h2-3,7-8H,4H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeyGNUYSWHZFYVECF-UHFFFAOYSA-N
XLogP-0.27
TPSA171.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methoxycarbonyl-5-(methoxymethyl)pyridine-3-carboxylic acid
CID 67683783
5-(methoxymethyl)-2-N-methylpyridine-2,3-dicarboxamide
CID 174324873
3-amino-2-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]propanoic acid
CID 117491138
3-[2-(methoxymethyl)-4-pyridinyl]-2-methylpropanoic acid
CID 83884346
[5-(methoxymethyl)-3-pyridinyl]methyl acetate
CID 54247300
azanium 5-(methoxymethyl)-2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid
CID 23082577
2-(methoxymethyl)-1H-imidazole-5-carboxylic acid;hydrochloride
CID 155943279
2-amino-2-[3-bromo-2-fluoro-5-(methoxymethyl)phenyl]acetic acid
CID 117471361
4-[3-(methoxymethyl)phenoxy]pentanoic acid
CID 63986541
2-amino-2-[3-methoxy-5-(methoxymethyl)phenyl]acetic acid
CID 117323071
5-(methoxymethyl)pyrimidin-2-amine
CID 45080511
2-methoxy-5-(methoxymethyl)pyrimidine
CID 145431533

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dicarboxymethyl)-5-(methoxymethyl)-3-pyridinyl]propanedioic acid?
The IUPAC name of 2-[2-(dicarboxymethyl)-5-(methoxymethyl)-3-pyridinyl]propanedioic acid (CID 174432085) is 2-[2-(dicarboxymethyl)-5-(methoxymethyl)-3-pyridinyl]propanedioic acid.
What is the SMILES notation for 2-[2-(dicarboxymethyl)-5-(methoxymethyl)-3-pyridinyl]propanedioic acid?
The canonical SMILES for 2-[2-(dicarboxymethyl)-5-(methoxymethyl)-3-pyridinyl]propanedioic acid is COCc1cnc(C(C(=O)O)C(=O)O)c(C(C(=O)O)C(=O)O)c1.
What is the InChIKey of 2-[2-(dicarboxymethyl)-5-(methoxymethyl)-3-pyridinyl]propanedioic acid?
The InChIKey is GNUYSWHZFYVECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO9/c1-23-4-5-2-6(7(10(15)16)11(17)18)9(14-3-5)8(12(19)20)13(21)22/h2-3,7-8H,4H2,1H3,(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[2-(dicarboxymethyl)-5-(methoxymethyl)-3-pyridinyl]propanedioic acid?
2-[2-(dicarboxymethyl)-5-(methoxymethyl)-3-pyridinyl]propanedioic acid has a molecular weight of 327.25 g/mol, XLogP of -0.27, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dicarboxymethyl)-5-(methoxymethyl)-3-pyridinyl]propanedioic acid is sourced from PubChem (CID 174432085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).