4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid

C10H17NO3 — CID 76991702

IUPAC4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-6(7(2)9(13)14)8(12)11-10(3,4)5/h1-5H3,(H,11,12)(H,13,14)
InChIKeyGHPBQUGXNVVFSV-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds2

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

4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991702) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991702
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-6(7(2)9(13)14)8(12)11-10(3,4)5/h1-5H3,(H,11,12)(H,13,14)
InChIKeyGHPBQUGXNVVFSV-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991702) is 4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(C)(C)C.
What is the InChIKey of 4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is GHPBQUGXNVVFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-6(7(2)9(13)14)8(12)11-10(3,4)5/h1-5H3,(H,11,12)(H,13,14).
What are the key properties of 4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylamino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).