tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate

C14H17Cl2NO3 — CID 83226474

IUPACtert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C(N)CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-14(2,3)20-13(19)11(17)7-12(18)9-6-8(15)4-5-10(9)16/h4-6,11H,7,17H2,1-3H3
InChIKeyCYTLYVGLDGAGKB-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate

tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate (PubChem CID 83226474) has the molecular formula C14H17Cl2NO3 and a molecular weight of 318.20 g/mol. Its IUPAC name is tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate
PubChem CID83226474
Molecular FormulaC14H17Cl2NO3
Molecular Weight318.20 g/mol
Exact Mass317.06
IUPAC Nametert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate
SMILESCC(C)(C)OC(=O)C(N)CC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H17Cl2NO3/c1-14(2,3)20-13(19)11(17)7-12(18)9-6-8(15)4-5-10(9)16/h4-6,11H,7,17H2,1-3H3
InChIKeyCYTLYVGLDGAGKB-UHFFFAOYSA-N
XLogP3.24
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-amino-3-(2,5-dichlorophenyl)propanoate
CID 167733258
tert-butyl 2-amino-4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 83226237
tert-butyl 2-amino-4-(2-methoxy-4-methylphenyl)-4-oxobutanoate
CID 83224632
tert-butyl (2S)-2-amino-3-(4-chlorophenyl)propanoate
CID 54165475
4-amino-1-(2,5-dichlorophenyl)-3-methylbutan-1-one
CID 116596589
tert-butyl 2-amino-3-(3,4-dichlorophenyl)propanoate
CID 83226012
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328
tert-butyl 2-[[2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoyl]amino]acetate;propane
CID 145273558
1-(2,5-dichlorophenyl)-3-methylpentan-1-one
CID 114874019
tert-butyl 2-amino-4-oxo-4-(2,4,6-trimethylphenyl)butanoate
CID 83224637
1-(2,5-dichlorophenyl)-4-methoxy-3-methylbutan-1-one
CID 105095321
tert-butyl 2-amino-4-(1-benzofuran-3-yl)-4-oxobutanoate
CID 83224735

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate?
The IUPAC name of tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate (CID 83226474) is tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate.
What is the SMILES notation for tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate?
The canonical SMILES for tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate is CC(C)(C)OC(=O)C(N)CC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate?
The InChIKey is CYTLYVGLDGAGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO3/c1-14(2,3)20-13(19)11(17)7-12(18)9-6-8(15)4-5-10(9)16/h4-6,11H,7,17H2,1-3H3.
What are the key properties of tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate?
tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate has a molecular weight of 318.20 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-(2,5-dichlorophenyl)-4-oxobutanoate is sourced from PubChem (CID 83226474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).