3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid

C14H21N3O3 — CID 81069615

IUPAC3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)NC(C)c1ccncc1)CC(=O)O
InChIInChI=1S/C14H21N3O3/c1-3-11(8-13(18)19)9-16-14(20)17-10(2)12-4-6-15-7-5-12/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyMMPQSUZRXGXNLD-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.94
Rot. Bonds7

About 3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid

3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid (PubChem CID 81069615) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid.

Molecular Properties

Compound Name3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid
PubChem CID81069615
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid
SMILESCCC(CNC(=O)NC(C)c1ccncc1)CC(=O)O
InChIInChI=1S/C14H21N3O3/c1-3-11(8-13(18)19)9-16-14(20)17-10(2)12-4-6-15-7-5-12/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyMMPQSUZRXGXNLD-UHFFFAOYSA-N
XLogP1.94
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.94
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-(1-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 61198838
1-(2,2-dimethylpropyl)-3-(1-pyridin-4-ylethyl)urea
CID 110748297
1-propan-2-yl-3-(1-pyridin-4-ylethyl)urea
CID 110748295
3-methyl-5-oxo-5-(1-pyridin-4-ylethylamino)pentanoic acid
CID 62966418
(3S)-3-[[[(1S)-1-phenylethyl]amino]methyl]pentanoic acid
CID 66666559
3-hydroxy-4-[[(1R)-1-pyridin-4-ylethyl]amino]butanoic acid
CID 103258978
3-[[1-(2,5-dimethylfuran-3-yl)ethylcarbamoylamino]methyl]pentanoic acid
CID 81066841
2-(1-pyridin-4-ylethylcarbamoylamino)pentanoic acid
CID 61197706
3-[(pyridin-2-ylmethylcarbamoylamino)methyl]pentanoic acid
CID 81073177
3-[[(3-chloropyridine-4-carbonyl)amino]methyl]pentanoic acid
CID 81066288
4-[1-(4-bromophenyl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 81069199

Frequently Asked Questions

What is the IUPAC name of 3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid?
The IUPAC name of 3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid (CID 81069615) is 3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid.
What is the SMILES notation for 3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid?
The canonical SMILES for 3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid is CCC(CNC(=O)NC(C)c1ccncc1)CC(=O)O.
What is the InChIKey of 3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid?
The InChIKey is MMPQSUZRXGXNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-11(8-13(18)19)9-16-14(20)17-10(2)12-4-6-15-7-5-12/h4-7,10-11H,3,8-9H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid?
3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-pyridin-4-ylethylcarbamoylamino)methyl]pentanoic acid is sourced from PubChem (CID 81069615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).