3-[methyl-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

C18H31N3O4 — CID 22611774

IUPAC3-[methyl-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1CCCN(C(=O)CCC2CCNCC2)C1
InChIInChI=1S/C18H31N3O4/c1-20(12-8-17(23)24)18(25)15-3-2-11-21(13-15)16(22)5-4-14-6-9-19-10-7-14/h14-15,19H,2-13H2,1H3,(H,23,24)
InChIKeyWSGZUVRAVUYFHJ-UHFFFAOYSA-N
MW353.46 g/mol
LogP0.94
Rot. Bonds7

About 3-[methyl-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

3-[methyl-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 22611774) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is 3-[methyl-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID22611774
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name3-[methyl-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)C1CCCN(C(=O)CCC2CCNCC2)C1
InChIInChI=1S/C18H31N3O4/c1-20(12-8-17(23)24)18(25)15-3-2-11-21(13-15)16(22)5-4-14-6-9-19-10-7-14/h14-15,19H,2-13H2,1H3,(H,23,24)
InChIKeyWSGZUVRAVUYFHJ-UHFFFAOYSA-N
XLogP0.94
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 22611774) is 3-[methyl-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)C1CCCN(C(=O)CCC2CCNCC2)C1.
What is the InChIKey of 3-[methyl-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is WSGZUVRAVUYFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-20(12-8-17(23)24)18(25)15-3-2-11-21(13-15)16(22)5-4-14-6-9-19-10-7-14/h14-15,19H,2-13H2,1H3,(H,23,24).
What are the key properties of 3-[methyl-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
3-[methyl-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 353.46 g/mol, XLogP of 0.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22611774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).