3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid

C13H19N3O3 — CID 81073177

IUPAC3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)NCc1ccccn1)CC(=O)O
InChIInChI=1S/C13H19N3O3/c1-2-10(7-12(17)18)8-15-13(19)16-9-11-5-3-4-6-14-11/h3-6,10H,2,7-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyPVGSAWTUFQKMJX-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.38
Rot. Bonds7

About 3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid

3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid (PubChem CID 81073177) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid
PubChem CID81073177
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)NCc1ccccn1)CC(=O)O
InChIInChI=1S/C13H19N3O3/c1-2-10(7-12(17)18)8-15-13(19)16-9-11-5-3-4-6-14-11/h3-6,10H,2,7-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyPVGSAWTUFQKMJX-UHFFFAOYSA-N
XLogP1.38
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1-pyridin-2-ylethylcarbamoylamino)methyl]pentanoic acid
CID 81069764
3-methyl-2-(pyridin-2-ylmethylcarbamoylamino)pentanoic acid
CID 3373459
3-[[(1-methylimidazol-2-yl)methylcarbamoylamino]methyl]pentanoic acid
CID 81069374
2-methyl-N-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]propanamide
CID 47126081
2-ethyl-N-(pyridin-2-ylmethyl)butanamide
CID 5055685
1-benzyl-3-[2-(hydroxymethyl)-3-pyridin-2-ylpropyl]urea
CID 111793371
1-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-(pyridin-2-ylmethyl)urea
CID 134061146
1-[(2S)-2-(4-methylpiperidin-1-yl)propyl]-3-(pyridin-2-ylmethyl)urea
CID 95178018
1-oxo-1-(pyridin-2-ylmethylamino)butane-2-sulfonic acid
CID 142553634
7-(pyridin-2-ylmethylcarbamoylamino)heptanoic acid
CID 61190060
3-[[(2-methoxyphenyl)carbamoylamino]methyl]pentanoic acid
CID 81066539
1-[(4-ethoxyphenoxy)methyl]-3-(pyridin-2-ylmethyl)urea
CID 108890731

Frequently Asked Questions

What is the IUPAC name of 3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid (CID 81073177) is 3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid is CCC(CNC(=O)NCc1ccccn1)CC(=O)O.
What is the InChIKey of 3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid?
The InChIKey is PVGSAWTUFQKMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-10(7-12(17)18)8-15-13(19)16-9-11-5-3-4-6-14-11/h3-6,10H,2,7-9H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid?
3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid is sourced from PubChem (CID 81073177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).