3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid

C13H17N3O4 — CID 62964312

IUPAC3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC(=O)NCc1ccncc1
InChIInChI=1S/C13H17N3O4/c1-9(7-12(18)19)6-11(17)16-13(20)15-8-10-2-4-14-5-3-10/h2-5,9H,6-8H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyGJOZUMVALCPHTJ-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.91
Rot. Bonds6

About 3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid

3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 62964312) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
PubChem CID62964312
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
SMILESCC(CC(=O)O)CC(=O)NC(=O)NCc1ccncc1
InChIInChI=1S/C13H17N3O4/c1-9(7-12(18)19)6-11(17)16-13(20)15-8-10-2-4-14-5-3-10/h2-5,9H,6-8H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKeyGJOZUMVALCPHTJ-UHFFFAOYSA-N
XLogP0.91
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-oxo-6-(pyridin-4-ylmethylcarbamoylamino)hexanoic acid
CID 43447383
3-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 62963975
3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid
CID 62966418
(2S,3S)-3-methyl-2-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid
CID 61194205
N'-propan-2-yl-N-(pyridin-4-ylmethyl)propanediamide
CID 108940811
3-methyl-4-(2-pyridin-4-ylethylcarbamoylamino)butanoic acid
CID 81069402
(2S)-3,3-dimethyl-2-(pyridin-4-ylmethylcarbamoylamino)butanoic acid
CID 61194954
3-methyl-5-oxo-5-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]pentanoic acid
CID 79360156
5-[(4-methoxycarbonylphenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 62964014
3-methyl-5-[[4-(methylcarbamoyl)phenyl]methylamino]-5-oxopentanoic acid
CID 62964546
5-amino-4-methyl-N-(pyridin-4-ylmethyl)pentanamide
CID 82683717
1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]-3-(pyridin-4-ylmethyl)urea
CID 135231258

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of 3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid (CID 62964312) is 3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid is CC(CC(=O)O)CC(=O)NC(=O)NCc1ccncc1.
What is the InChIKey of 3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is GJOZUMVALCPHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9(7-12(18)19)6-11(17)16-13(20)15-8-10-2-4-14-5-3-10/h2-5,9H,6-8H2,1H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid?
3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid has a molecular weight of 279.30 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-5-(pyridin-4-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 62964312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).