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

C12H17N3O3 — CID 61204035

IUPAC2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
SMILESCCC(NC(=O)NCCc1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-2-10(11(16)17)15-12(18)14-7-5-9-4-3-6-13-8-9/h3-4,6,8,10H,2,5,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyFACRZJNCIVGVIY-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.79
Rot. Bonds6

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

2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid (PubChem CID 61204035) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
PubChem CID61204035
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
SMILESCCC(NC(=O)NCCc1cccnc1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-2-10(11(16)17)15-12(18)14-7-5-9-4-3-6-13-8-9/h3-4,6,8,10H,2,5,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyFACRZJNCIVGVIY-UHFFFAOYSA-N
XLogP0.79
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3,3-dimethyl-2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 61204039
1-propyl-3-(2-pyridin-3-ylethyl)urea
CID 115578203
2-[2-(3-methoxyphenyl)ethylcarbamoylamino]butanoic acid
CID 103996278
1-(5-hydroxypentan-2-yl)-3-(2-pyridin-3-ylethyl)urea
CID 126801666
2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid
CID 115430903
3-methoxy-4-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 103158690
4-hydroxy-2-(pyridin-3-ylmethylcarbamoylamino)butanoic acid
CID 61229303
1-(2-phenylethyl)-3-(pyridin-3-ylmethyl)urea
CID 38157149
1-[(2R)-1-imidazol-1-ylpropan-2-yl]-3-(2-pyridin-3-ylethyl)urea
CID 95131187
N-pentan-3-yl-2-(2-pyridin-3-ylethylamino)propanamide
CID 60913079
3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid
CID 4544659
2,2,3-trimethyl-3-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 65266580

Frequently Asked Questions

What is the IUPAC name of 2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid (CID 61204035) is 2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid is CCC(NC(=O)NCCc1cccnc1)C(=O)O.
What is the InChIKey of 2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid?
The InChIKey is FACRZJNCIVGVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-10(11(16)17)15-12(18)14-7-5-9-4-3-6-13-8-9/h3-4,6,8,10H,2,5,7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid?
2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyridin-3-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61204035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).