methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate

C16H23NO3S — CID 8785372

IUPACmethyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23NO3S/c1-16(2,3)12-5-7-13(8-6-12)17-14(18)11-21-10-9-15(19)20-4/h5-8H,9-11H2,1-4H3,(H,17,18)
InChIKeySVFFWJGHDPLDGO-UHFFFAOYSA-N
MW309.43 g/mol
LogP3.22
Rot. Bonds6

About methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate

methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate (PubChem CID 8785372) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate
PubChem CID8785372
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Namemethyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate
SMILESCOC(=O)CCSCC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H23NO3S/c1-16(2,3)12-5-7-13(8-6-12)17-14(18)11-21-10-9-15(19)20-4/h5-8H,9-11H2,1-4H3,(H,17,18)
InChIKeySVFFWJGHDPLDGO-UHFFFAOYSA-N
XLogP3.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylpropanoate
CID 8766355
methyl 3-[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl]sulfanylpropanoate
CID 9344458
N-(4-tert-butylphenyl)-2-(2-cyanoethylsulfanyl)acetamide
CID 82531496
methyl 3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785388
methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785465
methyl 3-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpropanoate
CID 8785432
methyl 3-[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl]sulfanylpropanoate
CID 8785479
methyl 3-[2-(2,6-dichloroanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785569
methyl 3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785524
2-(4-acetamidophenyl)sulfanyl-N-(4-tert-butylphenyl)acetamide
CID 40604506
tert-butyl N-[2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylethyl]carbamate
CID 84553746
4-(4-tert-butylanilino)-4-oxobutanoic acid
CID 670635

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate (CID 8785372) is methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate is COC(=O)CCSCC(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate?
The InChIKey is SVFFWJGHDPLDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-16(2,3)12-5-7-13(8-6-12)17-14(18)11-21-10-9-15(19)20-4/h5-8H,9-11H2,1-4H3,(H,17,18).
What are the key properties of methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate?
methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate has a molecular weight of 309.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(4-tert-butylanilino)-2-oxoethyl]sulfanylpropanoate is sourced from PubChem (CID 8785372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).