[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate

C21H23BrN2O4S — CID 24566767

IUPAC[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
SMILESCSc1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)cc1
InChIInChI=1S/C21H23BrN2O4S/c1-13(2)19(24-20(26)16-6-4-5-7-17(16)22)21(27)28-12-18(25)23-14-8-10-15(29-3)11-9-14/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyQEAARNDCFWXGOT-IBGZPJMESA-N
MW479.40 g/mol
LogP4.11
Rot. Bonds8

About [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate

[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate (PubChem CID 24566767) has the molecular formula C21H23BrN2O4S and a molecular weight of 479.40 g/mol. Its IUPAC name is [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
PubChem CID24566767
Molecular FormulaC21H23BrN2O4S
Molecular Weight479.40 g/mol
Exact Mass478.06
IUPAC Name[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
SMILESCSc1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)cc1
InChIInChI=1S/C21H23BrN2O4S/c1-13(2)19(24-20(26)16-6-4-5-7-17(16)22)21(27)28-12-18(25)23-14-8-10-15(29-3)11-9-14/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)/t19-/m0/s1
InChIKeyQEAARNDCFWXGOT-IBGZPJMESA-N
XLogP4.11
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55925854
[2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728936
[2-oxo-2-(propylamino)ethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate
CID 2599071
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7567377
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 3449153
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848655
[2-(3-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728934
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55936756
[2-[2-(2-bromobenzoyl)hydrazinyl]-2-oxoethyl] (2R)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 98406447
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573318
2-chloro-N-[(2S)-3-methyl-1-(4-methylsulfanylanilino)-1-oxobutan-2-yl]benzamide
CID 9153625
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 42969266

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate (CID 24566767) is [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate is CSc1ccc(NC(=O)COC(=O)[C@@H](NC(=O)c2ccccc2Br)C(C)C)cc1.
What is the InChIKey of [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
The InChIKey is QEAARNDCFWXGOT-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23BrN2O4S/c1-13(2)19(24-20(26)16-6-4-5-7-17(16)22)21(27)28-12-18(25)23-14-8-10-15(29-3)11-9-14/h4-11,13,19H,12H2,1-3H3,(H,23,25)(H,24,26)/t19-/m0/s1.
What are the key properties of [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate?
[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate has a molecular weight of 479.40 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-bromobenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 24566767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).