diethyl 2-[[2-[methyl(prop-2-enyl)amino]acetyl]amino]propanedioate

C13H22N2O5 — CID 21130084

IUPACdiethyl 2-[[2-[methyl(prop-2-enyl)amino]acetyl]amino]propanedioate
SMILESC=CCN(C)CC(=O)NC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22N2O5/c1-5-8-15(4)9-10(16)14-11(12(17)19-6-2)13(18)20-7-3/h5,11H,1,6-9H2,2-4H3,(H,14,16)
InChIKeyAOUCRDFFYMYBNW-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.28
Rot. Bonds9

About diethyl 2-[[2-[methyl(prop-2-enyl)amino]acetyl]amino]propanedioate

diethyl 2-[[2-[methyl(prop-2-enyl)amino]acetyl]amino]propanedioate (PubChem CID 21130084) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is diethyl 2-[[2-[methyl(prop-2-enyl)amino]acetyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[methyl(prop-2-enyl)amino]acetyl]amino]propanedioate
PubChem CID21130084
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Namediethyl 2-[[2-[methyl(prop-2-enyl)amino]acetyl]amino]propanedioate
SMILESC=CCN(C)CC(=O)NC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H22N2O5/c1-5-8-15(4)9-10(16)14-11(12(17)19-6-2)13(18)20-7-3/h5,11H,1,6-9H2,2-4H3,(H,14,16)
InChIKeyAOUCRDFFYMYBNW-UHFFFAOYSA-N
XLogP-0.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Diethyl [acetyl(prop-2-en-1-yl)amino]propanedioate
CID 71417693
diethyl 2-[(N-formylglycyl)amino]malonate
CID 15053735
Diethyl 2-[(2-aminoacetyl)amino]propanedioate
CID 15053736
Diethyl 2-[[2-(propanoylamino)acetyl]amino]propanedioate
CID 15053737
Diethyl (acryloylamino)propanedioate
CID 15096432
Diethyl 2-(glycylamino)malonate hydrochloride
CID 19837443
Diethyl 2-(2-aminopropanoylamino)propanedioate;hydrochloride
CID 19837445
Diethyl 2-(2-aminopropanoylamino)propanedioate
CID 19837446
Diethyl 2-[[2-(dimethylamino)acetyl]amino]propanedioate
CID 54182197
Diethyl [(but-2-enoyl)amino]propanedioate
CID 71319958
Ethyl 2-[[2-(prop-2-enylamino)acetyl]amino]acetate
CID 79284929
methyl 2-[[(2S)-2-amino-3-prop-2-enoxypropanoyl]amino]acetate
CID 86671358

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[methyl(prop-2-enyl)amino]acetyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[2-[methyl(prop-2-enyl)amino]acetyl]amino]propanedioate (CID 21130084) is diethyl 2-[[2-[methyl(prop-2-enyl)amino]acetyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[2-[methyl(prop-2-enyl)amino]acetyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[2-[methyl(prop-2-enyl)amino]acetyl]amino]propanedioate is C=CCN(C)CC(=O)NC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-[methyl(prop-2-enyl)amino]acetyl]amino]propanedioate?
The InChIKey is AOUCRDFFYMYBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-5-8-15(4)9-10(16)14-11(12(17)19-6-2)13(18)20-7-3/h5,11H,1,6-9H2,2-4H3,(H,14,16).
What are the key properties of diethyl 2-[[2-[methyl(prop-2-enyl)amino]acetyl]amino]propanedioate?
diethyl 2-[[2-[methyl(prop-2-enyl)amino]acetyl]amino]propanedioate has a molecular weight of 286.33 g/mol, XLogP of -0.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[methyl(prop-2-enyl)amino]acetyl]amino]propanedioate is sourced from PubChem (CID 21130084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).