diethyl 2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]butanedioate

C16H25N3O7 — CID 59381545

IUPACdiethyl 2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]butanedioate
SMILESC=C(C)C(=O)NCC(=O)NCC(=O)NC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H25N3O7/c1-5-25-14(22)7-11(16(24)26-6-2)19-13(21)9-17-12(20)8-18-15(23)10(3)4/h11H,3,5-9H2,1-2,4H3,(H,17,20)(H,18,23)(H,19,21)
InChIKeyHVYJCJLERHGAGX-UHFFFAOYSA-N
MW371.39 g/mol
LogP-1.20
Rot. Bonds11

About diethyl 2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]butanedioate

diethyl 2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]butanedioate (PubChem CID 59381545) has the molecular formula C16H25N3O7 and a molecular weight of 371.39 g/mol. Its IUPAC name is diethyl 2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]butanedioate
PubChem CID59381545
Molecular FormulaC16H25N3O7
Molecular Weight371.39 g/mol
Exact Mass371.17
IUPAC Namediethyl 2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]butanedioate
SMILESC=C(C)C(=O)NCC(=O)NCC(=O)NC(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H25N3O7/c1-5-25-14(22)7-11(16(24)26-6-2)19-13(21)9-17-12(20)8-18-15(23)10(3)4/h11H,3,5-9H2,1-2,4H3,(H,17,20)(H,18,23)(H,19,21)
InChIKeyHVYJCJLERHGAGX-UHFFFAOYSA-N
XLogP-1.20
TPSA139.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze diethyl 2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]butanedioate with MolForge

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Related Compounds

Ethyl 5-fluoro-4,4-dimethoxy-3-[2-(2-methylidenebutanoylamino)butanoylamino]pentanoate
CID 170060455
Dibutyl 2-[(2-acetamidoacetyl)amino]butanedioate
CID 588925
L-Aspartic acid, N-(N-acetylglycyl)-, dibutyl ester
CID 22216906
dimethyl (2S)-2-(2-methylprop-2-enoylamino)butanedioate
CID 11085567
Diethyl 2-[(2-aminoacetyl)amino]butanedioate
CID 23394639
2-methyl-N-[2-oxo-2-[(2-oxooxolan-3-yl)amino]ethyl]prop-2-enamide
CID 58186098
[2-[[2-[(1,4-Diethoxy-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]amino]-2-oxoethyl]azanium
CID 59381508
Diethyl 2-[[2-[(2-aminoacetyl)amino]acetyl]amino]butanedioate
CID 59381509
[2-[(1,4-Diethoxy-1,4-dioxobutan-2-yl)amino]-2-oxoethyl]azanium
CID 59381550
diethyl (2S)-2-(2-aminopropanoylamino)butanedioate
CID 87466899
diethyl (2S)-2-[(2-aminoacetyl)amino]butanedioate
CID 87587703
4-[2-(2-Methylprop-2-enoylamino)propoxy]-4-oxobutanoic acid
CID 87788081

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]butanedioate?
The IUPAC name of diethyl 2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]butanedioate (CID 59381545) is diethyl 2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]butanedioate.
What is the SMILES notation for diethyl 2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]butanedioate?
The canonical SMILES for diethyl 2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]butanedioate is C=C(C)C(=O)NCC(=O)NCC(=O)NC(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]butanedioate?
The InChIKey is HVYJCJLERHGAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O7/c1-5-25-14(22)7-11(16(24)26-6-2)19-13(21)9-17-12(20)8-18-15(23)10(3)4/h11H,3,5-9H2,1-2,4H3,(H,17,20)(H,18,23)(H,19,21).
What are the key properties of diethyl 2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]butanedioate?
diethyl 2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]butanedioate has a molecular weight of 371.39 g/mol, XLogP of -1.20, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-[[2-(2-methylprop-2-enoylamino)acetyl]amino]acetyl]amino]butanedioate is sourced from PubChem (CID 59381545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).