diethyl 2-(2-methylprop-2-enoylamino)propanedioate

C11H17NO5 — CID 59381519

IUPACdiethyl 2-(2-methylprop-2-enoylamino)propanedioate
SMILESC=C(C)C(=O)NC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H17NO5/c1-5-16-10(14)8(11(15)17-6-2)12-9(13)7(3)4/h8H,3,5-6H2,1-2,4H3,(H,12,13)
InChIKeyAGKBRSVSXWBSCM-UHFFFAOYSA-N
MW243.26 g/mol
LogP0.17
Rot. Bonds6

About diethyl 2-(2-methylprop-2-enoylamino)propanedioate

diethyl 2-(2-methylprop-2-enoylamino)propanedioate (PubChem CID 59381519) has the molecular formula C11H17NO5 and a molecular weight of 243.26 g/mol. Its IUPAC name is diethyl 2-(2-methylprop-2-enoylamino)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-methylprop-2-enoylamino)propanedioate
PubChem CID59381519
Molecular FormulaC11H17NO5
Molecular Weight243.26 g/mol
Exact Mass243.11
IUPAC Namediethyl 2-(2-methylprop-2-enoylamino)propanedioate
SMILESC=C(C)C(=O)NC(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C11H17NO5/c1-5-16-10(14)8(11(15)17-6-2)12-9(13)7(3)4/h8H,3,5-6H2,1-2,4H3,(H,12,13)
InChIKeyAGKBRSVSXWBSCM-UHFFFAOYSA-N
XLogP0.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methacryloyl-DL-alanine methyl ester
CID 21806553
(2S)-2-[[(2S)-2-azaniumyl-3-(2-methylprop-2-enoyloxy)propanoyl]amino]-3-(2-methylprop-2-enoyloxy)propanoate
CID 164671299
Ethyl 2-(2-methylprop-2-enoylamino)acetate
CID 15084869
Diethyl (acryloylamino)propanedioate
CID 15096432
[3-[[1-[2-(Dimethylamino)ethoxy]-1-oxopropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659230
Diethyl 2-(2,2-dimethylpropanoylamino)propanedioate
CID 43423034
Serine, N-(2-methyl-1-oxo-2-propen-1-yl)glycylglycylglycyl-O-ethyl-3-oxo-, ethyl ester
CID 46833859
Ethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate
CID 58519215
[2-(2-Methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 58695531
Diethyl [(but-2-enoyl)amino]propanedioate
CID 71319958
ethyl (2S)-2-(2-methylprop-2-enoylamino)propanoate
CID 87843277
methyl (2S)-2-(2-methylprop-2-enoylamino)propanoate
CID 87844503

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-methylprop-2-enoylamino)propanedioate?
The IUPAC name of diethyl 2-(2-methylprop-2-enoylamino)propanedioate (CID 59381519) is diethyl 2-(2-methylprop-2-enoylamino)propanedioate.
What is the SMILES notation for diethyl 2-(2-methylprop-2-enoylamino)propanedioate?
The canonical SMILES for diethyl 2-(2-methylprop-2-enoylamino)propanedioate is C=C(C)C(=O)NC(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-methylprop-2-enoylamino)propanedioate?
The InChIKey is AGKBRSVSXWBSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5/c1-5-16-10(14)8(11(15)17-6-2)12-9(13)7(3)4/h8H,3,5-6H2,1-2,4H3,(H,12,13).
What are the key properties of diethyl 2-(2-methylprop-2-enoylamino)propanedioate?
diethyl 2-(2-methylprop-2-enoylamino)propanedioate has a molecular weight of 243.26 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-methylprop-2-enoylamino)propanedioate is sourced from PubChem (CID 59381519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).