2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid

C11H13N3O4 — CID 113277490

IUPAC2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid
SMILESCC(=O)NCC(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C11H13N3O4/c1-7(15)13-6-10(16)14-5-9-4-8(11(17)18)2-3-12-9/h2-4H,5-6H2,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyPHEJTUUCEXYIHA-UHFFFAOYSA-N
MW251.24 g/mol
LogP-0.47
Rot. Bonds5

About 2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid

2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid (PubChem CID 113277490) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid
PubChem CID113277490
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid
SMILESCC(=O)NCC(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C11H13N3O4/c1-7(15)13-6-10(16)14-5-9-4-8(11(17)18)2-3-12-9/h2-4H,5-6H2,1H3,(H,13,15)(H,14,16)(H,17,18)
InChIKeyPHEJTUUCEXYIHA-UHFFFAOYSA-N
XLogP-0.47
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
N-[[4-(azepane-1-carbonyl)-2-pyridinyl]methyl]acetamide
CID 112530487
N-[[4-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]methyl]acetamide
CID 112530383
N-[(4-methyl-2-pyridinyl)methyl]acetamide
CID 121378939
2-[(cyclopropanecarbonylamino)methyl]pyridine-4-carboxylic acid
CID 112532887
2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277661
2-[[(2-amino-3-methoxypropanoyl)amino]methyl]pyridine-4-carboxylic acid
CID 113277599
2-[[[2-(1-methoxycyclobutyl)acetyl]amino]methyl]pyridine-4-carboxylic acid
CID 103555742
2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325097
2-[[[2-(dimethylamino)ethyl-methylcarbamoyl]amino]methyl]pyridine-4-carboxylic acid
CID 114325323
2-(acetamidomethyl)-N-[2-(dimethylamino)ethyl]pyridine-4-carboxamide
CID 112520173
2-[[(3-methylpyridine-2-carbonyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324145

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid (CID 113277490) is 2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid is CC(=O)NCC(=O)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid?
The InChIKey is PHEJTUUCEXYIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-7(15)13-6-10(16)14-5-9-4-8(11(17)18)2-3-12-9/h2-4H,5-6H2,1H3,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid?
2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-acetamidoacetyl)amino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 113277490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).