3-oxo-2-piperazin-1-yl-3-(propylamino)propanoic acid

C10H19N3O3 — CID 67207735

IUPAC3-oxo-2-piperazin-1-yl-3-(propylamino)propanoic acid
SMILESCCCNC(=O)C(C(=O)O)N1CCNCC1
InChIInChI=1S/C10H19N3O3/c1-2-3-12-9(14)8(10(15)16)13-6-4-11-5-7-13/h8,11H,2-7H2,1H3,(H,12,14)(H,15,16)
InChIKeyARHSDJAVXFKKAW-UHFFFAOYSA-N
MW229.28 g/mol
LogP-1.13
Rot. Bonds5

About 3-oxo-2-piperazin-1-yl-3-(propylamino)propanoic acid

3-oxo-2-piperazin-1-yl-3-(propylamino)propanoic acid (PubChem CID 67207735) has the molecular formula C10H19N3O3 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-oxo-2-piperazin-1-yl-3-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-oxo-2-piperazin-1-yl-3-(propylamino)propanoic acid
PubChem CID67207735
Molecular FormulaC10H19N3O3
Molecular Weight229.28 g/mol
Exact Mass229.14
IUPAC Name3-oxo-2-piperazin-1-yl-3-(propylamino)propanoic acid
SMILESCCCNC(=O)C(C(=O)O)N1CCNCC1
InChIInChI=1S/C10H19N3O3/c1-2-3-12-9(14)8(10(15)16)13-6-4-11-5-7-13/h8,11H,2-7H2,1H3,(H,12,14)(H,15,16)
InChIKeyARHSDJAVXFKKAW-UHFFFAOYSA-N
XLogP-1.13
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-piperazin-1-yl-3-(propylamino)propanoic acid?
The IUPAC name of 3-oxo-2-piperazin-1-yl-3-(propylamino)propanoic acid (CID 67207735) is 3-oxo-2-piperazin-1-yl-3-(propylamino)propanoic acid.
What is the SMILES notation for 3-oxo-2-piperazin-1-yl-3-(propylamino)propanoic acid?
The canonical SMILES for 3-oxo-2-piperazin-1-yl-3-(propylamino)propanoic acid is CCCNC(=O)C(C(=O)O)N1CCNCC1.
What is the InChIKey of 3-oxo-2-piperazin-1-yl-3-(propylamino)propanoic acid?
The InChIKey is ARHSDJAVXFKKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O3/c1-2-3-12-9(14)8(10(15)16)13-6-4-11-5-7-13/h8,11H,2-7H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 3-oxo-2-piperazin-1-yl-3-(propylamino)propanoic acid?
3-oxo-2-piperazin-1-yl-3-(propylamino)propanoic acid has a molecular weight of 229.28 g/mol, XLogP of -1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-piperazin-1-yl-3-(propylamino)propanoic acid is sourced from PubChem (CID 67207735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).