dimethyl 2-(2-methylprop-2-enoylamino)propanedioate

C9H13NO5 — CID 139914808

IUPACdimethyl 2-(2-methylprop-2-enoylamino)propanedioate
SMILESC=C(C)C(=O)NC(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H13NO5/c1-5(2)7(11)10-6(8(12)14-3)9(13)15-4/h6H,1H2,2-4H3,(H,10,11)
InChIKeyRVYHXJFTZZWXHT-UHFFFAOYSA-N
MW215.20 g/mol
LogP-0.61
Rot. Bonds4

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

dimethyl 2-(2-methylprop-2-enoylamino)propanedioate (PubChem CID 139914808) has the molecular formula C9H13NO5 and a molecular weight of 215.20 g/mol. Its IUPAC name is dimethyl 2-(2-methylprop-2-enoylamino)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methylprop-2-enoylamino)propanedioate
PubChem CID139914808
Molecular FormulaC9H13NO5
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Namedimethyl 2-(2-methylprop-2-enoylamino)propanedioate
SMILESC=C(C)C(=O)NC(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H13NO5/c1-5(2)7(11)10-6(8(12)14-3)9(13)15-4/h6H,1H2,2-4H3,(H,10,11)
InChIKeyRVYHXJFTZZWXHT-UHFFFAOYSA-N
XLogP-0.61
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 5-0.61
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

Methyl 2-methacrylamidoacetate
CID 15150355
methacryloyl-DL-alanine methyl ester
CID 21806553
Ethyl 2-(2-methylprop-2-enoylamino)acetate
CID 15084869
Diethyl (acryloylamino)propanedioate
CID 15096432
2-[2-(2-Methylprop-2-enoylamino)ethylamino]propanedioic acid
CID 19025342
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 [(2-methylacryloyl)amino]propanedioate
CID 59381519
2-[3-(2-Methylprop-2-enoylamino)propylamino]propanedioic acid
CID 87206701
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 dimethyl 2-(2-methylprop-2-enoylamino)propanedioate?
The IUPAC name of dimethyl 2-(2-methylprop-2-enoylamino)propanedioate (CID 139914808) is dimethyl 2-(2-methylprop-2-enoylamino)propanedioate.
What is the SMILES notation for dimethyl 2-(2-methylprop-2-enoylamino)propanedioate?
The canonical SMILES for dimethyl 2-(2-methylprop-2-enoylamino)propanedioate is C=C(C)C(=O)NC(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-methylprop-2-enoylamino)propanedioate?
The InChIKey is RVYHXJFTZZWXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO5/c1-5(2)7(11)10-6(8(12)14-3)9(13)15-4/h6H,1H2,2-4H3,(H,10,11).
What are the key properties of dimethyl 2-(2-methylprop-2-enoylamino)propanedioate?
dimethyl 2-(2-methylprop-2-enoylamino)propanedioate has a molecular weight of 215.20 g/mol, XLogP of -0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylprop-2-enoylamino)propanedioate is sourced from PubChem (CID 139914808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).