ethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate

C12H22N2O3 — CID 62011634

IUPACethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate
SMILESC=CCNC(=O)C(C)N(C)CCC(=O)OCC
InChIInChI=1S/C12H22N2O3/c1-5-8-13-12(16)10(3)14(4)9-7-11(15)17-6-2/h5,10H,1,6-9H2,2-4H3,(H,13,16)
InChIKeyZINJUDJHZQNIAL-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.56
Rot. Bonds8

About ethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate

ethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate (PubChem CID 62011634) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is ethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate
PubChem CID62011634
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nameethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate
SMILESC=CCNC(=O)C(C)N(C)CCC(=O)OCC
InChIInChI=1S/C12H22N2O3/c1-5-8-13-12(16)10(3)14(4)9-7-11(15)17-6-2/h5,10H,1,6-9H2,2-4H3,(H,13,16)
InChIKeyZINJUDJHZQNIAL-UHFFFAOYSA-N
XLogP0.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 79280328
N-(3-methoxypropyl)-N'-(prop-2-en-1-yl)ethanediamide
CID 2272322
methyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate
CID 25172830
ethyl 3-[[(2S)-2-aminopropanoyl]amino]propanoate
CID 57092774
methyl N-(1-amino-1-oxobutan-2-yl)-N-prop-2-enylcarbamate
CID 74426900
butyl (3R)-4-oxo-4-(prop-2-enylamino)-3-[prop-2-enyl(sulfanyl)amino]butanoate
CID 89291426
Butyl 2-amino-3-(prop-2-enoylamino)propanoate
CID 118368064
Butyl 3-amino-2-(prop-2-enoylamino)propanoate
CID 118368066
[3-[[2-(Buta-1,3-dien-2-ylamino)-2-methylpropanoyl]amino]-2,2-dimethylpropyl] acetate
CID 118517825
N-(3-ethoxypropyl)-N'-prop-2-enyloxamide
CID 21369925
2-(3-ethoxypropylamino)-N-prop-2-enylpropanamide
CID 43087350
Methyl 2-[[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]acetate
CID 43089104

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate?
The IUPAC name of ethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate (CID 62011634) is ethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate is C=CCNC(=O)C(C)N(C)CCC(=O)OCC.
What is the InChIKey of ethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate?
The InChIKey is ZINJUDJHZQNIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-8-13-12(16)10(3)14(4)9-7-11(15)17-6-2/h5,10H,1,6-9H2,2-4H3,(H,13,16).
What are the key properties of ethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate?
ethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate has a molecular weight of 242.32 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate is sourced from PubChem (CID 62011634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).