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

C13H22N4O4 — CID 43522344

IUPAC3-[4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazin-1-yl]propanoic acid
SMILESC=CCNC(=O)NC(=O)CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H22N4O4/c1-2-4-14-13(21)15-11(18)10-17-8-6-16(7-9-17)5-3-12(19)20/h2H,1,3-10H2,(H,19,20)(H2,14,15,18,21)
InChIKeyMKKCPZLCLAORNC-UHFFFAOYSA-N
MW298.34 g/mol
LogP-0.91
Rot. Bonds7

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

3-[4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazin-1-yl]propanoic acid (PubChem CID 43522344) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-[4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazin-1-yl]propanoic acid
PubChem CID43522344
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name3-[4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazin-1-yl]propanoic acid
SMILESC=CCNC(=O)NC(=O)CN1CCN(CCC(=O)O)CC1
InChIInChI=1S/C13H22N4O4/c1-2-4-14-13(21)15-11(18)10-17-8-6-16(7-9-17)5-3-12(19)20/h2H,1,3-10H2,(H,19,20)(H2,14,15,18,21)
InChIKeyMKKCPZLCLAORNC-UHFFFAOYSA-N
XLogP-0.91
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(azepan-1-yl)-N-(prop-2-enylcarbamoyl)acetamide
CID 27131769
2-piperidin-1-yl-N-(prop-2-enylcarbamoyl)acetamide
CID 27131383
2-[4-[2-(ethylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 30967520
N,N-diethyl-4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazine-1-carboxamide
CID 37193198
3-[1-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperidin-2-yl]propanoic acid
CID 62215982
2-[4-(1-aminoethyl)piperidin-1-yl]-N-(prop-2-enylcarbamoyl)acetamide
CID 63595189
N-cyclopropyl-2-[4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazin-1-yl]propanamide
CID 43037834
N-(prop-2-enylcarbamoyl)-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 7998646
2-[4-(2-methylpropoxy)piperidin-1-yl]-N-(prop-2-enylcarbamoyl)acetamide
CID 87022015
2-(3-methylpiperidin-1-yl)-N-(prop-2-enylcarbamoyl)acetamide
CID 51170634
tert-butyl 3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoate
CID 56808667
3-(azepan-1-yl)-N-prop-2-enylpropanamide
CID 109011875

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazin-1-yl]propanoic acid (CID 43522344) is 3-[4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazin-1-yl]propanoic acid is C=CCNC(=O)NC(=O)CN1CCN(CCC(=O)O)CC1.
What is the InChIKey of 3-[4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is MKKCPZLCLAORNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-2-4-14-13(21)15-11(18)10-17-8-6-16(7-9-17)5-3-12(19)20/h2H,1,3-10H2,(H,19,20)(H2,14,15,18,21).
What are the key properties of 3-[4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazin-1-yl]propanoic acid?
3-[4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 298.34 g/mol, XLogP of -0.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).