3-[tert-butyl(2,3-dichloroprop-2-enyl)amino]propanoic acid

C10H17Cl2NO2 — CID 79173574

IUPAC3-[tert-butyl(2,3-dichloroprop-2-enyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)CC(Cl)=CCl
InChIInChI=1S/C10H17Cl2NO2/c1-10(2,3)13(5-4-9(14)15)7-8(12)6-11/h6H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyQMYRJXLOSSLLIK-UHFFFAOYSA-N
MW254.16 g/mol
LogP2.88
Rot. Bonds5

About 3-[tert-butyl(2,3-dichloroprop-2-enyl)amino]propanoic acid

3-[tert-butyl(2,3-dichloroprop-2-enyl)amino]propanoic acid (PubChem CID 79173574) has the molecular formula C10H17Cl2NO2 and a molecular weight of 254.16 g/mol. Its IUPAC name is 3-[tert-butyl(2,3-dichloroprop-2-enyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(2,3-dichloroprop-2-enyl)amino]propanoic acid
PubChem CID79173574
Molecular FormulaC10H17Cl2NO2
Molecular Weight254.16 g/mol
Exact Mass253.06
IUPAC Name3-[tert-butyl(2,3-dichloroprop-2-enyl)amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)CC(Cl)=CCl
InChIInChI=1S/C10H17Cl2NO2/c1-10(2,3)13(5-4-9(14)15)7-8(12)6-11/h6H,4-5,7H2,1-3H3,(H,14,15)
InChIKeyQMYRJXLOSSLLIK-UHFFFAOYSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[tert-butyl(2,3-dichloroprop-2-enyl)amino]propanoic 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 3-[tert-butyl(2,3-dichloroprop-2-enyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl(2,3-dichloroprop-2-enyl)amino]propanoic acid (CID 79173574) is 3-[tert-butyl(2,3-dichloroprop-2-enyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl(2,3-dichloroprop-2-enyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl(2,3-dichloroprop-2-enyl)amino]propanoic acid is CC(C)(C)N(CCC(=O)O)CC(Cl)=CCl.
What is the InChIKey of 3-[tert-butyl(2,3-dichloroprop-2-enyl)amino]propanoic acid?
The InChIKey is QMYRJXLOSSLLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl2NO2/c1-10(2,3)13(5-4-9(14)15)7-8(12)6-11/h6H,4-5,7H2,1-3H3,(H,14,15).
What are the key properties of 3-[tert-butyl(2,3-dichloroprop-2-enyl)amino]propanoic acid?
3-[tert-butyl(2,3-dichloroprop-2-enyl)amino]propanoic acid has a molecular weight of 254.16 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(2,3-dichloroprop-2-enyl)amino]propanoic acid is sourced from PubChem (CID 79173574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).