tert-butyl 2-(2-aminophenyl)sulfinamoylacetate

C12H18N2O3S — CID 71331122

IUPACtert-butyl 2-(2-aminophenyl)sulfinamoylacetate
SMILESCC(C)(C)OC(=O)CS(=O)Nc1ccccc1N
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)17-11(15)8-18(16)14-10-7-5-4-6-9(10)13/h4-7,14H,8,13H2,1-3H3
InChIKeyTZYRGXAAYADLKG-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.69
Rot. Bonds4

About tert-butyl 2-(2-aminophenyl)sulfinamoylacetate

tert-butyl 2-(2-aminophenyl)sulfinamoylacetate (PubChem CID 71331122) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is tert-butyl 2-(2-aminophenyl)sulfinamoylacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-aminophenyl)sulfinamoylacetate
PubChem CID71331122
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Nametert-butyl 2-(2-aminophenyl)sulfinamoylacetate
SMILESCC(C)(C)OC(=O)CS(=O)Nc1ccccc1N
InChIInChI=1S/C12H18N2O3S/c1-12(2,3)17-11(15)8-18(16)14-10-7-5-4-6-9(10)13/h4-7,14H,8,13H2,1-3H3
InChIKeyTZYRGXAAYADLKG-UHFFFAOYSA-N
XLogP1.69
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(2-aminophenyl)sulfinamoylacetate 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

benzene-1,2-diamine;tert-butyl N-[3-(2-aminoanilino)-3-oxopropyl]carbamate
CID 162109745
2-(2-aminoanilino)-2-oxoethanesulfinic acid
CID 175416485
tert-butyl N-(2-aminophenyl)carbamate;tert-butyl N-(4-aminophenyl)carbamate
CID 159167301
tert-butyl 2-(2-chlorophenyl)sulfinylacetate
CID 154977999
tert-butyl 2-[(S)-(2-methoxyphenyl)sulfinyl]acetate
CID 138538379
tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
CID 162387350
tert-butyl N-[3-(2-aminoanilino)phenyl]carbamate
CID 129052010
methyl 2-amino-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate
CID 66107125
tert-butyl 2-amino-6-(hydroxymethyl)benzoate
CID 133061882
tert-butyl 3-(2-fluoroanilino)propanoate
CID 19023587
tert-butyl 3-(2-methoxyanilino)propanoate
CID 103231727
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-aminophenyl)sulfinamoylacetate?
The IUPAC name of tert-butyl 2-(2-aminophenyl)sulfinamoylacetate (CID 71331122) is tert-butyl 2-(2-aminophenyl)sulfinamoylacetate.
What is the SMILES notation for tert-butyl 2-(2-aminophenyl)sulfinamoylacetate?
The canonical SMILES for tert-butyl 2-(2-aminophenyl)sulfinamoylacetate is CC(C)(C)OC(=O)CS(=O)Nc1ccccc1N.
What is the InChIKey of tert-butyl 2-(2-aminophenyl)sulfinamoylacetate?
The InChIKey is TZYRGXAAYADLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(2,3)17-11(15)8-18(16)14-10-7-5-4-6-9(10)13/h4-7,14H,8,13H2,1-3H3.
What are the key properties of tert-butyl 2-(2-aminophenyl)sulfinamoylacetate?
tert-butyl 2-(2-aminophenyl)sulfinamoylacetate has a molecular weight of 270.35 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-aminophenyl)sulfinamoylacetate is sourced from PubChem (CID 71331122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).