4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate

C13H21NO5 — CID 126492262

IUPAC4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(C)NC(=O)C(C)(C)C
InChIInChI=1S/C13H21NO5/c1-9(14-12(17)13(2,3)4)8-19-11(16)7-6-10(15)18-5/h6-7,9H,8H2,1-5H3,(H,14,17)/b7-6+
InChIKeyWVZKKHHUSUKYFC-VOTSOKGWSA-N
MW271.31 g/mol
LogP0.81
Rot. Bonds5

About 4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate

4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 126492262) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is 4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID126492262
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(C)NC(=O)C(C)(C)C
InChIInChI=1S/C13H21NO5/c1-9(14-12(17)13(2,3)4)8-19-11(16)7-6-10(15)18-5/h6-7,9H,8H2,1-5H3,(H,14,17)/b7-6+
InChIKeyWVZKKHHUSUKYFC-VOTSOKGWSA-N
XLogP0.81
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate with MolForge

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Related Compounds

1-O-[(2S)-2-(propanoylamino)propyl] 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492299
methyl (2S)-2-(2,2-dimethylpropanoylamino)propanoate
CID 7024878
4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
CID 89022294
4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate
CID 90935029
4-O-[2-hydroxy-3-(methylamino)-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122664243
1-O-methyl 4-O-[(2R)-2-(2-methylpropanoylamino)-2-phenylethyl] (E)-but-2-enedioate
CID 126483243
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate
CID 122664301
4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667268
4-O-[2-(2,2-dimethylpropanoyloxy)-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 91552122
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
CID 160615105
CID 160615105
2,2-dimethyl-N-[5-(propanoylamino)hexan-2-yl]propanamide
CID 170029722

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate (CID 126492262) is 4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(C)NC(=O)C(C)(C)C.
What is the InChIKey of 4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is WVZKKHHUSUKYFC-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H21NO5/c1-9(14-12(17)13(2,3)4)8-19-11(16)7-6-10(15)18-5/h6-7,9H,8H2,1-5H3,(H,14,17)/b7-6+.
What are the key properties of 4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 271.31 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 126492262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).