3-methyl-3-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid

C13H22N2O4 — CID 139516918

IUPAC3-methyl-3-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CCN1CCCCC1=O
InChIInChI=1S/C13H22N2O4/c1-13(2,9-12(18)19)14-10(16)6-8-15-7-4-3-5-11(15)17/h3-9H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyKTZRQYZGBYZZTQ-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.76
Rot. Bonds6

About 3-methyl-3-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid

3-methyl-3-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid (PubChem CID 139516918) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-methyl-3-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid
PubChem CID139516918
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-methyl-3-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CCN1CCCCC1=O
InChIInChI=1S/C13H22N2O4/c1-13(2,9-12(18)19)14-10(16)6-8-15-7-4-3-5-11(15)17/h3-9H2,1-2H3,(H,14,16)(H,18,19)
InChIKeyKTZRQYZGBYZZTQ-UHFFFAOYSA-N
XLogP0.76
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid?
The IUPAC name of 3-methyl-3-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid (CID 139516918) is 3-methyl-3-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid?
The canonical SMILES for 3-methyl-3-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid is CC(C)(CC(=O)O)NC(=O)CCN1CCCCC1=O.
What is the InChIKey of 3-methyl-3-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid?
The InChIKey is KTZRQYZGBYZZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-13(2,9-12(18)19)14-10(16)6-8-15-7-4-3-5-11(15)17/h3-9H2,1-2H3,(H,14,16)(H,18,19).
What are the key properties of 3-methyl-3-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid?
3-methyl-3-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[3-(2-oxopiperidin-1-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 139516918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).