2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid

C13H14N2O3 — CID 79279582

IUPAC2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ccc(C)nc1C
InChIInChI=1S/C13H14N2O3/c1-4-7-15(8-12(16)17)13(18)11-6-5-9(2)14-10(11)3/h1,5-6H,7-8H2,2-3H3,(H,16,17)
InChIKeyJQEJIXGOQAWXAN-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.86
Rot. Bonds4

About 2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid

2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid (PubChem CID 79279582) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
PubChem CID79279582
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)c1ccc(C)nc1C
InChIInChI=1S/C13H14N2O3/c1-4-7-15(8-12(16)17)13(18)11-6-5-9(2)14-10(11)3/h1,5-6H,7-8H2,2-3H3,(H,16,17)
InChIKeyJQEJIXGOQAWXAN-UHFFFAOYSA-N
XLogP0.86
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2,5-dimethylbenzoyl)-prop-2-ynylamino]acetic acid
CID 79280095
N,N-diethyl-2,6-dimethylpyridine-3-carboxamide
CID 60924937
2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 79271591
2,6-dimethyl-N,N-dipropylpyridine-3-carboxamide
CID 87024383
N-cyclohexyl-2,6-dimethyl-N-prop-2-ynylpyridine-3-carboxamide
CID 75417781
2-[(3-ethyl-1-methylpyrazole-4-carbonyl)-prop-2-ynylamino]acetic acid
CID 102810254
2-[(4-methyl-1,3-thiazole-5-carbonyl)-prop-2-ynylamino]acetic acid
CID 79274604
2-[(2,4-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79279574
2-[(2-methoxypyridine-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 79280456
1-(2,6-dimethyl-3-pyridinyl)prop-2-yn-1-one
CID 105108206
N-butyl-N-ethyl-2,6-dimethylpyridine-3-carboxamide
CID 87011265
2-[(2,3-dimethoxybenzoyl)-prop-2-ynylamino]acetic acid
CID 79277898

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid (CID 79279582) is 2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)c1ccc(C)nc1C.
What is the InChIKey of 2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid?
The InChIKey is JQEJIXGOQAWXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-4-7-15(8-12(16)17)13(18)11-6-5-9(2)14-10(11)3/h1,5-6H,7-8H2,2-3H3,(H,16,17).
What are the key properties of 2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid?
2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid has a molecular weight of 246.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylpyridine-3-carbonyl)-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79279582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).