2,2-dimethyl-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoic acid

C11H17NO4 — CID 89434753

IUPAC2,2-dimethyl-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoic acid
SMILESCN(CCC(C)(C)C(=O)O)C(=O)/C=C\C=O
InChIInChI=1S/C11H17NO4/c1-11(2,10(15)16)6-7-12(3)9(14)5-4-8-13/h4-5,8H,6-7H2,1-3H3,(H,15,16)/b5-4-
InChIKeyLDJRPJPKDDWZKQ-PLNGDYQASA-N
MW227.26 g/mol
LogP0.70
Rot. Bonds6

About 2,2-dimethyl-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoic acid

2,2-dimethyl-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoic acid (PubChem CID 89434753) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2,2-dimethyl-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoic acid
PubChem CID89434753
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2,2-dimethyl-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoic acid
SMILESCN(CCC(C)(C)C(=O)O)C(=O)/C=C\C=O
InChIInChI=1S/C11H17NO4/c1-11(2,10(15)16)6-7-12(3)9(14)5-4-8-13/h4-5,8H,6-7H2,1-3H3,(H,15,16)/b5-4-
InChIKeyLDJRPJPKDDWZKQ-PLNGDYQASA-N
XLogP0.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-crotonoyl-4-[(1,1,3,3-tetramethylbutyl)amino]butyric acid
CID 20292065
4-[But-2-enoyl(2,4,4-trimethylpentan-2-yl)amino]butanoic acid
CID 54153810
4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,2-dimethylbutanoic acid
CID 70977734
3,3-Dimethylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89622906
3,3-Dimethyl-4-(3-methyl-2,5-dioxopyrrol-1-yl)butanoic acid
CID 141804615

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoic acid (CID 89434753) is 2,2-dimethyl-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoic acid is CN(CCC(C)(C)C(=O)O)C(=O)/C=C\C=O.
What is the InChIKey of 2,2-dimethyl-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoic acid?
The InChIKey is LDJRPJPKDDWZKQ-PLNGDYQASA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,10(15)16)6-7-12(3)9(14)5-4-8-13/h4-5,8H,6-7H2,1-3H3,(H,15,16)/b5-4-.
What are the key properties of 2,2-dimethyl-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoic acid?
2,2-dimethyl-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 89434753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).