2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid

C11H12N2O5 — CID 68898598

IUPAC2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid
SMILESCC(=O)NC(Cc1ccncc1)(C(=O)O)C(=O)O
InChIInChI=1S/C11H12N2O5/c1-7(14)13-11(9(15)16,10(17)18)6-8-2-4-12-5-3-8/h2-5H,6H2,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyMEVZCXWSFALLHW-UHFFFAOYSA-N
MW252.23 g/mol
LogP-0.33
Rot. Bonds5

About 2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid

2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid (PubChem CID 68898598) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid.

Molecular Properties

Compound Name2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid
PubChem CID68898598
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid
SMILESCC(=O)NC(Cc1ccncc1)(C(=O)O)C(=O)O
InChIInChI=1S/C11H12N2O5/c1-7(14)13-11(9(15)16,10(17)18)6-8-2-4-12-5-3-8/h2-5H,6H2,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyMEVZCXWSFALLHW-UHFFFAOYSA-N
XLogP-0.33
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-2-(furan-3-ylmethyl)propanedioic acid
CID 14797107
2-acetamido-2-[[3-(chloromethyl)phenyl]methyl]propanedioic acid
CID 19803400
[(2R)-1-hydroxy-3,3-dimethyl-2-(pyridin-4-ylmethyl)butan-2-yl]carbamic acid
CID 69107403
2-acetamido-2-(hydroxymethyl)propanedioic acid
CID 44720603
3-(4-hydroxyphenyl)-2-methyl-2-(pyridin-4-ylmethoxycarbonylamino)propanoic acid
CID 76807557
2,2-dimethyl-3-(pyridin-4-ylmethylamino)propanoic acid
CID 79628858
4-(2,2-dimethylpropyl)pyridine
CID 22960904
2-methyl-2-[[methyl(pyridin-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 61266937
2-hydroxy-2-methyl-3-(pyridin-4-ylmethylamino)propanoic acid
CID 104643853
3-acetamido-4-phenyl-3-sulfanylbutanoic acid
CID 146409359
acetic acid;3-pyridin-4-ylpropanoic acid
CID 71346900
2-acetamido-4-pyridin-4-ylbutanoic acid
CID 18975889

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid?
The IUPAC name of 2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid (CID 68898598) is 2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid.
What is the SMILES notation for 2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid?
The canonical SMILES for 2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid is CC(=O)NC(Cc1ccncc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid?
The InChIKey is MEVZCXWSFALLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-7(14)13-11(9(15)16,10(17)18)6-8-2-4-12-5-3-8/h2-5H,6H2,1H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid?
2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid has a molecular weight of 252.23 g/mol, XLogP of -0.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-2-(pyridin-4-ylmethyl)propanedioic acid is sourced from PubChem (CID 68898598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).