3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid

C12H19N3O4 — CID 62230420

IUPAC3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid
SMILESC=CCNC(=O)CN1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C12H19N3O4/c1-2-3-13-10(16)9-14-4-6-15(7-5-14)11(17)8-12(18)19/h2H,1,3-9H2,(H,13,16)(H,18,19)
InChIKeyYSJDSSWPLUCKGM-UHFFFAOYSA-N
MW269.30 g/mol
LogP-1.09
Rot. Bonds6

About 3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid

3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid (PubChem CID 62230420) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid
PubChem CID62230420
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid
SMILESC=CCNC(=O)CN1CCN(C(=O)CC(=O)O)CC1
InChIInChI=1S/C12H19N3O4/c1-2-3-13-10(16)9-14-4-6-15(7-5-14)11(17)8-12(18)19/h2H,1,3-9H2,(H,13,16)(H,18,19)
InChIKeyYSJDSSWPLUCKGM-UHFFFAOYSA-N
XLogP-1.09
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Oxo-3-(4-prop-2-enylpiperazin-4-ium-1-yl)propanoate
CID 2050809
3-Oxo-3-(4-prop-2-enylpiperazin-1-yl)propanoic acid
CID 2050810
3-[4-[2-Oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid
CID 43397032
3-[[2-[Bis(prop-2-enyl)amino]-2-oxoethyl]amino]propanoic acid
CID 43466541
3-[[2-Oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid
CID 43466669
3-[4-[2-Oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazin-1-yl]propanoic acid
CID 43522344
3-[4-[2-[Bis(prop-2-enyl)amino]-2-oxoethyl]piperazin-1-yl]propanoic acid
CID 43522393
3-[4-[1-Oxo-1-(prop-2-enylamino)propan-2-yl]piperazin-1-yl]propanoic acid
CID 43522463
3-[4-[2-(Ethylamino)-2-oxoethyl]piperazin-1-yl]-3-oxopropanoic acid
CID 55049774
3-[4-[2-Oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid;hydrochloride
CID 56809465
3-[Methyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid
CID 60986542
3-[Ethyl-[2-oxo-2-(prop-2-enylamino)ethyl]amino]propanoic acid
CID 61010355

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid (CID 62230420) is 3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid is C=CCNC(=O)CN1CCN(C(=O)CC(=O)O)CC1.
What is the InChIKey of 3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is YSJDSSWPLUCKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-2-3-13-10(16)9-14-4-6-15(7-5-14)11(17)8-12(18)19/h2H,1,3-9H2,(H,13,16)(H,18,19).
What are the key properties of 3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid?
3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of -1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62230420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).