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

C13H21N3O4 — CID 114897489

IUPAC2-methyl-3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid
SMILESC=CCNC(=O)CN1CCN(C(=O)C(C)C(=O)O)CC1
InChIInChI=1S/C13H21N3O4/c1-3-4-14-11(17)9-15-5-7-16(8-6-15)12(18)10(2)13(19)20/h3,10H,1,4-9H2,2H3,(H,14,17)(H,19,20)
InChIKeyFSBUWJFWYRUGTP-UHFFFAOYSA-N
MW283.33 g/mol
LogP-0.85
Rot. Bonds6

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

2-methyl-3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid (PubChem CID 114897489) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid
PubChem CID114897489
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-methyl-3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid
SMILESC=CCNC(=O)CN1CCN(C(=O)C(C)C(=O)O)CC1
InChIInChI=1S/C13H21N3O4/c1-3-4-14-11(17)9-15-5-7-16(8-6-15)12(18)10(2)13(19)20/h3,10H,1,4-9H2,2H3,(H,14,17)(H,19,20)
InChIKeyFSBUWJFWYRUGTP-UHFFFAOYSA-N
XLogP-0.85
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 5-0.85
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

2-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 93368513
2-[4-[(2S)-2-aminopropanoyl]piperazin-1-yl]-N-prop-2-enylacetamide;dihydrochloride
CID 119837882
2-[4-[2-(propan-2-ylamino)acetyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 60938599
2-[4-(4-hydroxypentanoyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 79201471
2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 60711965
2-[4-(2-amino-2-phenylacetyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 119837821
2-(4-butanoylpiperazin-1-yl)-N-prop-2-enylacetamide
CID 60708203
2-[4-(2-aminoacetyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 54869753
2-[1-[2-oxo-2-(prop-2-enylamino)ethyl]azetidin-3-yl]propanoic acid
CID 116683943
2-[4-(3-chloropropanoyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 54875154
2-[4-[2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55451821
2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 55498763

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid (CID 114897489) is 2-methyl-3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid is C=CCNC(=O)CN1CCN(C(=O)C(C)C(=O)O)CC1.
What is the InChIKey of 2-methyl-3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid?
The InChIKey is FSBUWJFWYRUGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-3-4-14-11(17)9-15-5-7-16(8-6-15)12(18)10(2)13(19)20/h3,10H,1,4-9H2,2H3,(H,14,17)(H,19,20).
What are the key properties of 2-methyl-3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid?
2-methyl-3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid has a molecular weight of 283.33 g/mol, XLogP of -0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[4-[2-oxo-2-(prop-2-enylamino)ethyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 114897489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).