[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate

C21H24N2O5S — CID 7629041

IUPAC[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
SMILESCOc1ccccc1C(=O)NCC(=O)OCC(=O)NCCSc1ccc(C)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-7-9-16(10-8-15)29-12-11-22-19(24)14-28-20(25)13-23-21(26)17-5-3-4-6-18(17)27-2/h3-10H,11-14H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyCPBHIVHWHLPRRZ-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.19
Rot. Bonds10

About [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate (PubChem CID 7629041) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
PubChem CID7629041
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
SMILESCOc1ccccc1C(=O)NCC(=O)OCC(=O)NCCSc1ccc(C)cc1
InChIInChI=1S/C21H24N2O5S/c1-15-7-9-16(10-8-15)29-12-11-22-19(24)14-28-20(25)13-23-21(26)17-5-3-4-6-18(17)27-2/h3-10H,11-14H2,1-2H3,(H,22,24)(H,23,26)
InChIKeyCPBHIVHWHLPRRZ-UHFFFAOYSA-N
XLogP2.19
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8952460
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 42459438
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2,3-dimethoxybenzoate
CID 7604433
2-(2-tert-butylphenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 9173698
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 55365939
2-(2-bromophenoxy)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 8957063
2-methoxy-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 47100986
[2-[(2-cyano-3-methylbutan-2-yl)amino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 42902859
N-[2-(4-methylphenyl)sulfanylethyl]-2-phenoxyacetamide
CID 3117798
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 7522196
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8935953

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate?
The IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate (CID 7629041) is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate.
What is the SMILES notation for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate?
The canonical SMILES for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate is COc1ccccc1C(=O)NCC(=O)OCC(=O)NCCSc1ccc(C)cc1.
What is the InChIKey of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate?
The InChIKey is CPBHIVHWHLPRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-15-7-9-16(10-8-15)29-12-11-22-19(24)14-28-20(25)13-23-21(26)17-5-3-4-6-18(17)27-2/h3-10H,11-14H2,1-2H3,(H,22,24)(H,23,26).
What are the key properties of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate?
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate has a molecular weight of 416.50 g/mol, XLogP of 2.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 7629041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).