2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid

C12H17N3O3 — CID 61198086

IUPAC2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
SMILESCCC(NC(=O)NC(C)c1ccccn1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-3-9(11(16)17)15-12(18)14-8(2)10-6-4-5-7-13-10/h4-9H,3H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyQVKXYSZAVWJGMS-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.30
Rot. Bonds5

About 2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid

2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid (PubChem CID 61198086) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
PubChem CID61198086
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
SMILESCCC(NC(=O)NC(C)c1ccccn1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-3-9(11(16)17)15-12(18)14-8(2)10-6-4-5-7-13-10/h4-9H,3H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyQVKXYSZAVWJGMS-UHFFFAOYSA-N
XLogP1.30
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(1-pyridin-2-ylethylcarbamoylamino)pentanoic acid
CID 107566198
(2R)-4-amino-4-oxo-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 107826189
1-butan-2-yl-3-(1-pyridin-2-ylethyl)urea
CID 75415056
4-methoxy-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 62480587
3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 61197140
N-[(1R)-1-pyridin-2-ylethyl]propanamide
CID 59509331
(2S)-2-hydroxy-3-(1-pyridin-2-ylethylcarbamoylamino)propanoic acid
CID 107838423
3-chloro-2-methyl-N-[(1S)-1-pyridin-2-ylethyl]propanamide
CID 81402068
3-[(1-pyridin-2-ylethylcarbamoylamino)methyl]pentanoic acid
CID 81069764
(2S)-2-amino-N-(1-pyridin-2-ylethyl)butanamide
CID 79024975
1-[(1S)-1-(2-methylphenyl)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 33431867
1-[(2S)-1-pyrazol-1-ylpropan-2-yl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 97087982

Frequently Asked Questions

What is the IUPAC name of 2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of 2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid (CID 61198086) is 2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid is CCC(NC(=O)NC(C)c1ccccn1)C(=O)O.
What is the InChIKey of 2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid?
The InChIKey is QVKXYSZAVWJGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-9(11(16)17)15-12(18)14-8(2)10-6-4-5-7-13-10/h4-9H,3H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid?
2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61198086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).