4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid

C12H15N3O4 — CID 43563711

IUPAC4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCN(Cc1cccnc1)C(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C12H15N3O4/c1-15(8-9-3-2-6-13-7-9)12(19)14-10(16)4-5-11(17)18/h2-3,6-7H,4-5,8H2,1H3,(H,17,18)(H,14,16,19)
InChIKeyCZTAAUYCTRDWSJ-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.61
Rot. Bonds5

About 4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid

4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid (PubChem CID 43563711) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
PubChem CID43563711
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
SMILESCN(Cc1cccnc1)C(=O)NC(=O)CCC(=O)O
InChIInChI=1S/C12H15N3O4/c1-15(8-9-3-2-6-13-7-9)12(19)14-10(16)4-5-11(17)18/h2-3,6-7H,4-5,8H2,1H3,(H,17,18)(H,14,16,19)
InChIKeyCZTAAUYCTRDWSJ-UHFFFAOYSA-N
XLogP0.61
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[methyl(pyridin-3-ylmethyl)carbamoyl]acetamide
CID 43563856
4-[methyl-[methyl(pyridin-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 43563730
3-[[methyl(pyridin-3-ylmethyl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 61203602
1-methyl-3-propyl-1-(pyridin-3-ylmethyl)urea
CID 78786415
4-[[methyl(thiophen-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 43528496
3-butyl-1-methyl-1-(pyridin-3-ylmethyl)urea
CID 78786414
4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 60914981
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
sodium;hydride;5-[methyl(pyridin-3-ylmethyl)amino]pentanoic acid
CID 173402275
(2R)-5-amino-2-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 107830585
N-methyl-2-(methylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 43563676
3-[propanoyl(pyridin-3-ylmethyl)amino]propanoic acid
CID 82323263

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid (CID 43563711) is 4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid is CN(Cc1cccnc1)C(=O)NC(=O)CCC(=O)O.
What is the InChIKey of 4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid?
The InChIKey is CZTAAUYCTRDWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-15(8-9-3-2-6-13-7-9)12(19)14-10(16)4-5-11(17)18/h2-3,6-7H,4-5,8H2,1H3,(H,17,18)(H,14,16,19).
What are the key properties of 4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid?
4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid has a molecular weight of 265.27 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(pyridin-3-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 43563711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).