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

C12H22N2O3 — CID 62026594

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

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

methyl 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate (PubChem CID 62026594) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate
PubChem CID62026594
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate
SMILESC=CCNC(=O)C(C)N(CC)CCC(=O)OC
InChIInChI=1S/C12H22N2O3/c1-5-8-13-12(16)10(3)14(6-2)9-7-11(15)17-4/h5,10H,1,6-9H2,2-4H3,(H,13,16)
InChIKeyPUBPZZWOCIQVGO-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 3-[[2-(prop-2-enylamino)acetyl]-(2,2,2-trifluoroethyl)amino]propanoate
CID 79280328
methyl (2S)-2-amino-3-[prop-2-enyl-(2,2,2-trifluoroacetyl)amino]propanoate
CID 139836126
methyl N-[(2S)-1-amino-1-oxobutan-2-yl]-N-prop-2-enylcarbamate
CID 25172830
Methyl 3-(2-aminopent-4-enoylamino)propanoate
CID 58747518
methyl N-(1-amino-1-oxobutan-2-yl)-N-prop-2-enylcarbamate
CID 74426900
3-[Dimethyl-[2-(prop-2-enoylamino)ethyl]azaniumyl]propanoate
CID 87122204
3-Aminopropanoic acid;2-(prop-2-enylamino)propanamide
CID 87492445
Methyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate
CID 88927886
methyl 3-[[(2S)-1-amino-1-oxobutan-2-yl]-prop-2-enylamino]-3-oxopropanoate
CID 89132097
Methyl 3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]propanoate
CID 134339741
methyl (3R)-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate
CID 137353851
Methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-prop-2-enylamino]butanoate
CID 137353852

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate?
The IUPAC name of methyl 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate (CID 62026594) is methyl 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate?
The canonical SMILES for methyl 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate is C=CCNC(=O)C(C)N(CC)CCC(=O)OC.
What is the InChIKey of methyl 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate?
The InChIKey is PUBPZZWOCIQVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-5-8-13-12(16)10(3)14(6-2)9-7-11(15)17-4/h5,10H,1,6-9H2,2-4H3,(H,13,16).
What are the key properties of methyl 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate?
methyl 3-[ethyl-[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 methyl 3-[ethyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate is sourced from PubChem (CID 62026594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).