2-[tert-butyl(chloro)amino]-2-oxoacetic acid

C6H10ClNO3 — CID 54307798

IUPAC2-[tert-butyl(chloro)amino]-2-oxoacetic acid
SMILESCC(C)(C)N(Cl)C(=O)C(=O)O
InChIInChI=1S/C6H10ClNO3/c1-6(2,3)8(7)4(9)5(10)11/h1-3H3,(H,10,11)
InChIKeySITKAOOWCILVBV-UHFFFAOYSA-N
MW179.60 g/mol
LogP0.85
Rot. Bonds

About 2-[tert-butyl(chloro)amino]-2-oxoacetic acid

2-[tert-butyl(chloro)amino]-2-oxoacetic acid (PubChem CID 54307798) has the molecular formula C6H10ClNO3 and a molecular weight of 179.60 g/mol. Its IUPAC name is 2-[tert-butyl(chloro)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[tert-butyl(chloro)amino]-2-oxoacetic acid
PubChem CID54307798
Molecular FormulaC6H10ClNO3
Molecular Weight179.60 g/mol
Exact Mass179.03
IUPAC Name2-[tert-butyl(chloro)amino]-2-oxoacetic acid
SMILESCC(C)(C)N(Cl)C(=O)C(=O)O
InChIInChI=1S/C6H10ClNO3/c1-6(2,3)8(7)4(9)5(10)11/h1-3H3,(H,10,11)
InChIKeySITKAOOWCILVBV-UHFFFAOYSA-N
XLogP0.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.60
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 2-[tert-butyl(chloro)amino]-2-oxoacetic 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 2-[tert-butyl(chloro)amino]-2-oxoacetic acid?
The IUPAC name of 2-[tert-butyl(chloro)amino]-2-oxoacetic acid (CID 54307798) is 2-[tert-butyl(chloro)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[tert-butyl(chloro)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[tert-butyl(chloro)amino]-2-oxoacetic acid is CC(C)(C)N(Cl)C(=O)C(=O)O.
What is the InChIKey of 2-[tert-butyl(chloro)amino]-2-oxoacetic acid?
The InChIKey is SITKAOOWCILVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO3/c1-6(2,3)8(7)4(9)5(10)11/h1-3H3,(H,10,11).
What are the key properties of 2-[tert-butyl(chloro)amino]-2-oxoacetic acid?
2-[tert-butyl(chloro)amino]-2-oxoacetic acid has a molecular weight of 179.60 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl(chloro)amino]-2-oxoacetic acid is sourced from PubChem (CID 54307798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).