3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid

C13H19N3O4 — CID 103158690

IUPAC3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
SMILESCOC(CNC(=O)NCCc1cccnc1)CC(=O)O
InChIInChI=1S/C13H19N3O4/c1-20-11(7-12(17)18)9-16-13(19)15-6-4-10-3-2-5-14-8-10/h2-3,5,8,11H,4,6-7,9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyNQCFONFOEQTCMQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.41
Rot. Bonds8

About 3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid

3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid (PubChem CID 103158690) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
PubChem CID103158690
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
SMILESCOC(CNC(=O)NCCc1cccnc1)CC(=O)O
InChIInChI=1S/C13H19N3O4/c1-20-11(7-12(17)18)9-16-13(19)15-6-4-10-3-2-5-14-8-10/h2-3,5,8,11H,4,6-7,9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyNQCFONFOEQTCMQ-UHFFFAOYSA-N
XLogP0.41
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-[(2-pyridin-3-ylacetyl)amino]butanoic acid
CID 103153354
1-propyl-3-(2-pyridin-3-ylethyl)urea
CID 115578203
(2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 61204039
2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 61204035
3-methoxy-4-[2-(1-methylimidazol-2-yl)ethylcarbamoylamino]butanoic acid
CID 103159174
methyl 2-oxo-2-(2-pyridin-3-ylethylamino)acetate
CID 112616794
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
3-hydroxy-4-(2-pyridin-3-ylethylamino)butanoic acid
CID 103239880
1-propyl-3-(3-pyridin-3-ylpropyl)urea
CID 110400279
(2R)-2-amino-2-phenyl-N-(2-pyridin-3-ylethyl)acetamide
CID 61177946
2-amino-4-methyl-N-(2-pyridin-3-ylethyl)pentanamide
CID 60913916
4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 60914981

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid (CID 103158690) is 3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid is COC(CNC(=O)NCCc1cccnc1)CC(=O)O.
What is the InChIKey of 3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid?
The InChIKey is NQCFONFOEQTCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-20-11(7-12(17)18)9-16-13(19)15-6-4-10-3-2-5-14-8-10/h2-3,5,8,11H,4,6-7,9H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid?
3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 103158690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).