2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid

C15H23N3O3 — CID 115430903

IUPAC2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)NCCc1cccnc1)C(=O)O
InChIInChI=1S/C15H23N3O3/c1-3-15(4-2,13(19)20)11-18-14(21)17-9-7-12-6-5-8-16-10-12/h5-6,8,10H,3-4,7,9,11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyFXTXBRYQAFOEBA-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.81
Rot. Bonds8

About 2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid

2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid (PubChem CID 115430903) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid
PubChem CID115430903
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid
SMILESCCC(CC)(CNC(=O)NCCc1cccnc1)C(=O)O
InChIInChI=1S/C15H23N3O3/c1-3-15(4-2,13(19)20)11-18-14(21)17-9-7-12-6-5-8-16-10-12/h5-6,8,10H,3-4,7,9,11H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyFXTXBRYQAFOEBA-UHFFFAOYSA-N
XLogP1.81
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-propyl-3-(2-pyridin-3-ylethyl)urea
CID 115578203
2,2,3-trimethyl-3-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 65266580
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
(2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 61204039
2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 61204035
1-propyl-3-(3-pyridin-3-ylpropyl)urea
CID 110400279
1-[(2S)-2-cyclohexyl-2-hydroxypropyl]-3-(2-pyridin-3-ylethyl)urea
CID 99831815
2-ethyl-2-[[(3-methyl-2-pyridinyl)methylcarbamoylamino]methyl]butanoic acid
CID 115431161
4-oxo-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 60914981
1,1-dimethyl-3-(2-pyridin-3-ylethyl)urea
CID 110872248
3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 103158690
methyl 2-oxo-2-(2-pyridin-3-ylethylamino)acetate
CID 112616794

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid (CID 115430903) is 2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid is CCC(CC)(CNC(=O)NCCc1cccnc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid?
The InChIKey is FXTXBRYQAFOEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-15(4-2,13(19)20)11-18-14(21)17-9-7-12-6-5-8-16-10-12/h5-6,8,10H,3-4,7,9,11H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid?
2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid has a molecular weight of 293.37 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid is sourced from PubChem (CID 115430903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).