tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate

C14H20N2O3S — CID 116686812

IUPACtert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSCC(=O)Nc1cccc(N)c1
InChIInChI=1S/C14H20N2O3S/c1-14(2,3)19-13(18)9-20-8-12(17)16-11-6-4-5-10(15)7-11/h4-7H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyCTSQDPNUKWOAOI-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.28
Rot. Bonds5

About tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate

tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 116686812) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate
PubChem CID116686812
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Nametert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSCC(=O)Nc1cccc(N)c1
InChIInChI=1S/C14H20N2O3S/c1-14(2,3)19-13(18)9-20-8-12(17)16-11-6-4-5-10(15)7-11/h4-7H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyCTSQDPNUKWOAOI-UHFFFAOYSA-N
XLogP2.28
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(3-aminophenyl)methylsulfanyl]acetate
CID 116686834
N-(3-aminophenyl)-2-butylsulfanylacetamide
CID 43615706
N-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 28995366
tert-butyl 2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylacetate
CID 115645322
[2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 129217279
N-(3-aminophenyl)-4-[(2-methylpropan-2-yl)oxy]butanamide
CID 28995330
methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate
CID 13456459
N-(3-aminophenyl)-2-methoxyacetamide
CID 11137720
4-(2-amino-2-oxoethyl)sulfanyl-N-(3-aminophenyl)butanamide
CID 114231287
N-(3-aminophenyl)-2-tert-butylsulfinylacetamide
CID 61304416
tert-butyl N-[2-[2-oxo-2-[3-(trifluoromethoxy)anilino]ethyl]sulfanylethyl]carbamate
CID 84551861
ethyl 2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylacetate
CID 9286927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate (CID 116686812) is tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate is CC(C)(C)OC(=O)CSCC(=O)Nc1cccc(N)c1.
What is the InChIKey of tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is CTSQDPNUKWOAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-14(2,3)19-13(18)9-20-8-12(17)16-11-6-4-5-10(15)7-11/h4-7H,8-9,15H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate?
tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 296.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 116686812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).