2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid

C13H24N2O3 — CID 80539959

IUPAC2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid
SMILESCC(CCNC(=O)CCC1CCNCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-10(13(17)18)4-9-15-12(16)3-2-11-5-7-14-8-6-11/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyROLXJKHKAXEVPE-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.99
Rot. Bonds7

About 2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid

2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid (PubChem CID 80539959) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid
PubChem CID80539959
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid
SMILESCC(CCNC(=O)CCC1CCNCC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-10(13(17)18)4-9-15-12(16)3-2-11-5-7-14-8-6-11/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18)
InChIKeyROLXJKHKAXEVPE-UHFFFAOYSA-N
XLogP0.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-4-(3-piperidin-4-ylpropanoylamino)butanoic acid
CID 114006841
3-methyl-2-[(3-piperidin-4-ylpropanoylamino)methyl]butanoic acid
CID 65224381
2-methyl-4-piperidin-4-ylbutanoic acid;hydrochloride
CID 162322945
N-(3-hydroxy-4-methoxybutyl)-3-piperidin-4-ylpropanamide
CID 106247359
N-(2-cyclobutylethyl)-3-piperidin-4-ylpropanamide
CID 115870643
(2S)-4-methyl-2-(3-piperidin-4-ylpropanoylamino)pentanoic acid
CID 62210939
4-[[2-(azetidin-3-yl)acetyl]amino]-2-methylbutanoic acid
CID 80540037
(2S)-2-(ethylsulfonylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 57305521
N-[2-(dimethylcarbamoylamino)ethyl]-3-piperidin-4-ylpropanamide
CID 83109441
(2S)-2-(pentanoylamino)-3-[3-(3-piperidin-4-ylpropanoylamino)propanoylamino]propanoic acid
CID 15463670
N-(4-hydroxybutyl)-3-piperidin-4-ylpropanamide
CID 106841935
N-(3-aminopropyl)-3-piperidin-4-ylpropanamide
CID 62211796

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid?
The IUPAC name of 2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid (CID 80539959) is 2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid.
What is the SMILES notation for 2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid?
The canonical SMILES for 2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid is CC(CCNC(=O)CCC1CCNCC1)C(=O)O.
What is the InChIKey of 2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid?
The InChIKey is ROLXJKHKAXEVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-10(13(17)18)4-9-15-12(16)3-2-11-5-7-14-8-6-11/h10-11,14H,2-9H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid?
2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-piperidin-4-ylpropanoylamino)butanoic acid is sourced from PubChem (CID 80539959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).