2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid

C13H17N3O5 — CID 61197134

IUPAC2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid
SMILESCC(NC(=O)NC(CCC(=O)O)C(=O)O)c1cccnc1
InChIInChI=1S/C13H17N3O5/c1-8(9-3-2-6-14-7-9)15-13(21)16-10(12(19)20)4-5-11(17)18/h2-3,6-8,10H,4-5H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyYWRKTSBMZNYGOR-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.76
Rot. Bonds7

About 2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid

2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid (PubChem CID 61197134) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid.

Molecular Properties

Compound Name2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid
PubChem CID61197134
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid
SMILESCC(NC(=O)NC(CCC(=O)O)C(=O)O)c1cccnc1
InChIInChI=1S/C13H17N3O5/c1-8(9-3-2-6-14-7-9)15-13(21)16-10(12(19)20)4-5-11(17)18/h2-3,6-8,10H,4-5H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)
InChIKeyYWRKTSBMZNYGOR-UHFFFAOYSA-N
XLogP0.76
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-methoxy-2-(1-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 62480423
2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid
CID 62670638
5-oxo-5-[[(1S)-1-pyridin-3-ylethyl]amino]pentanoic acid
CID 81407204
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
(2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid
CID 61198650
3-[[(1S)-1-pyridin-3-ylethyl]amino]propanoic acid
CID 81404422
4-hydroxy-2-(1-phenylethylcarbamoylamino)butanoic acid
CID 61244988
2-(1-pyridin-4-ylethylcarbamoylamino)pentanoic acid
CID 61197706
6-[[(1S)-1-pyridin-3-ylethyl]amino]hexanoic acid
CID 81405026
N-(1-pyridin-3-ylethyl)-3-sulfanylpropanamide
CID 107022769
2-[2-oxo-2-(1-pyridin-3-ylethylamino)ethoxy]acetic acid
CID 61328794
1-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 97089227

Frequently Asked Questions

What is the IUPAC name of 2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid?
The IUPAC name of 2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid (CID 61197134) is 2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid.
What is the SMILES notation for 2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid?
The canonical SMILES for 2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid is CC(NC(=O)NC(CCC(=O)O)C(=O)O)c1cccnc1.
What is the InChIKey of 2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid?
The InChIKey is YWRKTSBMZNYGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(9-3-2-6-14-7-9)15-13(21)16-10(12(19)20)4-5-11(17)18/h2-3,6-8,10H,4-5H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21).
What are the key properties of 2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid?
2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid has a molecular weight of 295.30 g/mol, XLogP of 0.76, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid is sourced from PubChem (CID 61197134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).