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

C13H19N3O3 — CID 61197140

IUPAC3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
SMILESCC(NC(=O)NC(C(=O)O)C(C)C)c1ccccn1
InChIInChI=1S/C13H19N3O3/c1-8(2)11(12(17)18)16-13(19)15-9(3)10-6-4-5-7-14-10/h4-9,11H,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyXACYLTYTDPQTPH-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.55
Rot. Bonds5

About 3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid

3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid (PubChem CID 61197140) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
PubChem CID61197140
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
SMILESCC(NC(=O)NC(C(=O)O)C(C)C)c1ccccn1
InChIInChI=1S/C13H19N3O3/c1-8(2)11(12(17)18)16-13(19)15-9(3)10-6-4-5-7-14-10/h4-9,11H,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyXACYLTYTDPQTPH-UHFFFAOYSA-N
XLogP1.55
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[[(1R)-1-pyridin-2-ylethyl]amino]butanoic acid
CID 103258388
2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 61198086
(2S)-2-(1-pyridin-2-ylethylcarbamoylamino)pentanoic acid
CID 107566198
1-butan-2-yl-3-(1-pyridin-2-ylethyl)urea
CID 75415056
(2R)-4-amino-4-oxo-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 107826189
1-[(1S)-1-(2-methylphenyl)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 33431867
(2S)-2-hydroxy-3-(1-pyridin-2-ylethylcarbamoylamino)propanoic acid
CID 107838423
1-[(1S)-1-cyclopropylethyl]-3-[(1R)-1-pyridin-2-ylethyl]urea
CID 36970118
1-[(1S)-1-cyclopropylethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 36970112
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-[(1R)-1-pyridin-2-ylethyl]urea
CID 33431970
4-methoxy-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid
CID 62480587
1-[(1S)-1-(2-methoxyphenyl)ethyl]-3-[(1S)-1-pyridin-2-ylethyl]urea
CID 94054970

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid (CID 61197140) is 3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid is CC(NC(=O)NC(C(=O)O)C(C)C)c1ccccn1.
What is the InChIKey of 3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid?
The InChIKey is XACYLTYTDPQTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8(2)11(12(17)18)16-13(19)15-9(3)10-6-4-5-7-14-10/h4-9,11H,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid?
3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-pyridin-2-ylethylcarbamoylamino)butanoic acid is sourced from PubChem (CID 61197140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).