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

C18H31N3O4 — CID 22611889

IUPAC2-methyl-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(CNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O
InChIInChI=1S/C18H31N3O4/c1-13(18(24)25)11-20-17(23)15-3-2-10-21(12-15)16(22)5-4-14-6-8-19-9-7-14/h13-15,19H,2-12H2,1H3,(H,20,23)(H,24,25)
InChIKeyNSKHJISEZNFHIJ-UHFFFAOYSA-N
MW353.46 g/mol
LogP0.84
Rot. Bonds7

About 2-methyl-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid

2-methyl-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 22611889) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-methyl-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
PubChem CID22611889
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Name2-methyl-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(CNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O
InChIInChI=1S/C18H31N3O4/c1-13(18(24)25)11-20-17(23)15-3-2-10-21(12-15)16(22)5-4-14-6-8-19-9-7-14/h13-15,19H,2-12H2,1H3,(H,20,23)(H,24,25)
InChIKeyNSKHJISEZNFHIJ-UHFFFAOYSA-N
XLogP0.84
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid (CID 22611889) is 2-methyl-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is CC(CNC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)C(=O)O.
What is the InChIKey of 2-methyl-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is NSKHJISEZNFHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O4/c1-13(18(24)25)11-20-17(23)15-3-2-10-21(12-15)16(22)5-4-14-6-8-19-9-7-14/h13-15,19H,2-12H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 2-methyl-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid?
2-methyl-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 353.46 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[1-(3-piperidin-4-ylpropanoyl)piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22611889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).