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

C11H20N2O3 — CID 62011278

IUPACmethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate
SMILESC=CCNC(=O)C(C)N(C)CCC(=O)OC
InChIInChI=1S/C11H20N2O3/c1-5-7-12-11(15)9(2)13(3)8-6-10(14)16-4/h5,9H,1,6-8H2,2-4H3,(H,12,15)
InChIKeyYNKBYFJESAKQSC-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.17
Rot. Bonds7

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

methyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate (PubChem CID 62011278) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate
PubChem CID62011278
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Namemethyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate
SMILESC=CCNC(=O)C(C)N(C)CCC(=O)OC
InChIInChI=1S/C11H20N2O3/c1-5-7-12-11(15)9(2)13(3)8-6-10(14)16-4/h5,9H,1,6-8H2,2-4H3,(H,12,15)
InChIKeyYNKBYFJESAKQSC-UHFFFAOYSA-N
XLogP0.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.17
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
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-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate?
The IUPAC name of methyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate (CID 62011278) is methyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate?
The canonical SMILES for methyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate is C=CCNC(=O)C(C)N(C)CCC(=O)OC.
What is the InChIKey of methyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate?
The InChIKey is YNKBYFJESAKQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-5-7-12-11(15)9(2)13(3)8-6-10(14)16-4/h5,9H,1,6-8H2,2-4H3,(H,12,15).
What are the key properties of methyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate?
methyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate has a molecular weight of 228.29 g/mol, XLogP of 0.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[methyl-[1-oxo-1-(prop-2-enylamino)propan-2-yl]amino]propanoate is sourced from PubChem (CID 62011278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).