3-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid

C17H30N6O4 — CID 19071011

IUPAC3-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
SMILES[H]/N=C(\N)N1CCC(N2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C17H30N6O4/c18-16(19)22-5-1-13(2-6-22)23-12-14(27-17(23)26)11-21-9-7-20(8-10-21)4-3-15(24)25/h13-14H,1-12H2,(H3,18,19)(H,24,25)
InChIKeyPGWBLVNRAXJCNF-UHFFFAOYSA-N
MW382.47 g/mol
LogP-0.74
Rot. Bonds6

About 3-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid

3-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (PubChem CID 19071011) has the molecular formula C17H30N6O4 and a molecular weight of 382.47 g/mol. Its IUPAC name is 3-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
PubChem CID19071011
Molecular FormulaC17H30N6O4
Molecular Weight382.47 g/mol
Exact Mass382.23
IUPAC Name3-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid
SMILES[H]/N=C(\N)N1CCC(N2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1
InChIInChI=1S/C17H30N6O4/c18-16(19)22-5-1-13(2-6-22)23-12-14(27-17(23)26)11-21-9-7-20(8-10-21)4-3-15(24)25/h13-14H,1-12H2,(H3,18,19)(H,24,25)
InChIKeyPGWBLVNRAXJCNF-UHFFFAOYSA-N
XLogP-0.74
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid (CID 19071011) is 3-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is [H]/N=C(\N)N1CCC(N2CC(CN3CCN(CCC(=O)O)CC3)OC2=O)CC1.
What is the InChIKey of 3-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
The InChIKey is PGWBLVNRAXJCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N6O4/c18-16(19)22-5-1-13(2-6-22)23-12-14(27-17(23)26)11-21-9-7-20(8-10-21)4-3-15(24)25/h13-14H,1-12H2,(H3,18,19)(H,24,25).
What are the key properties of 3-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid?
3-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid has a molecular weight of 382.47 g/mol, XLogP of -0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(1-carbamimidoylpiperidin-4-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 19071011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).