4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

C10H17NO5 — CID 76992948

IUPAC4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC(CNC(=O)C(C)=C(C)C(=O)O)OC
InChIInChI=1S/C10H17NO5/c1-6(7(2)10(13)14)9(12)11-5-8(15-3)16-4/h8H,5H2,1-4H3,(H,11,12)(H,13,14)
InChIKeyYXLYERQTSPPPBJ-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.14
Rot. Bonds6

About 4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992948) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992948
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC(CNC(=O)C(C)=C(C)C(=O)O)OC
InChIInChI=1S/C10H17NO5/c1-6(7(2)10(13)14)9(12)11-5-8(15-3)16-4/h8H,5H2,1-4H3,(H,11,12)(H,13,14)
InChIKeyYXLYERQTSPPPBJ-UHFFFAOYSA-N
XLogP0.14
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 107214916
2,2-dimethoxyethylcarbamic acid
CID 18938836
N'-(2,2-dimethoxyethyl)-N-ethyloxamide
CID 44997787
N-(2-acetamidoethyl)-N'-(2,2-dimethoxyethyl)oxamide
CID 108530037
4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77055671
4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 114168261
3-(2,2-dimethoxyethyl)-1,1-dimethylurea
CID 79153179
2,2-dimethoxyethanamine;N-(2,2-dimethoxyethyl)-N'-(2-oxopropyl)oxamide
CID 91212468
N'-(2,2-dimethoxyethyl)-N-(5-hydroxypentyl)oxamide
CID 108525813
2,3-dimethyl-4-oxo-4-(2,2,2-trifluoroethylamino)but-2-enoic acid
CID 76991747
2,3-dimethyl-4-[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]-4-oxobut-2-enoic acid
CID 76992850
N'-cyclobutyl-N-(2,2-dimethoxyethyl)oxamide
CID 166103905

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992948) is 4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is COC(CNC(=O)C(C)=C(C)C(=O)O)OC.
What is the InChIKey of 4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is YXLYERQTSPPPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5/c1-6(7(2)10(13)14)9(12)11-5-8(15-3)16-4/h8H,5H2,1-4H3,(H,11,12)(H,13,14).
What are the key properties of 4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 231.25 g/mol, XLogP of 0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).