tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate

C17H26N2O4S — CID 84553736

IUPACtert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCOc1ccc(C)cc1NC(=O)CSCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4S/c1-12-6-7-14(22-5)13(10-12)19-15(20)11-24-9-8-18-16(21)23-17(2,3)4/h6-7,10H,8-9,11H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyWSCUZYALVZCNKA-UHFFFAOYSA-N
MW354.47 g/mol
LogP3.20
Rot. Bonds7

About tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate

tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate (PubChem CID 84553736) has the molecular formula C17H26N2O4S and a molecular weight of 354.47 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
PubChem CID84553736
Molecular FormulaC17H26N2O4S
Molecular Weight354.47 g/mol
Exact Mass354.16
IUPAC Nametert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
SMILESCOc1ccc(C)cc1NC(=O)CSCCNC(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O4S/c1-12-6-7-14(22-5)13(10-12)19-15(20)11-24-9-8-18-16(21)23-17(2,3)4/h6-7,10H,8-9,11H2,1-5H3,(H,18,21)(H,19,20)
InChIKeyWSCUZYALVZCNKA-UHFFFAOYSA-N
XLogP3.20
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1447930
2-(3,4-dimethylphenyl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 2708523
tert-butyl N-[2-[2-[4-(diethylamino)-2-methylanilino]-2-oxoethyl]sulfanylethyl]carbamate
CID 84553604
tert-butyl N-[2-[2-(2,3-dichloroanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553641
2-amino-3-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43385235
2-(3-amino-2-methylpropyl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 66224988
tert-butyl N-[2-[2-(5-ethylsulfonyl-2-hydroxyanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553647
tert-butyl N-[2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylethyl]carbamate
CID 84553746
N,N'-bis(2-methoxy-5-methylphenyl)pentanediamide
CID 5142107
tert-butyl N-[2-[2-(2-ethyl-6-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate
CID 84553630
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-methylphenyl)acetamide
CID 2897632
N-(2-methoxy-5-methylphenyl)-3-methyl-3-(methylamino)butanamide
CID 110838289

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate (CID 84553736) is tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate is COc1ccc(C)cc1NC(=O)CSCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate?
The InChIKey is WSCUZYALVZCNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4S/c1-12-6-7-14(22-5)13(10-12)19-15(20)11-24-9-8-18-16(21)23-17(2,3)4/h6-7,10H,8-9,11H2,1-5H3,(H,18,21)(H,19,20).
What are the key properties of tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate?
tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate has a molecular weight of 354.47 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]sulfanylethyl]carbamate is sourced from PubChem (CID 84553736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).