[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

C22H26N2O6S — CID 55926396

IUPAC[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(S(C)(=O)=O)cc2)C(C)C)c1
InChIInChI=1S/C22H26N2O6S/c1-14(2)20(24-21(26)16-7-5-6-15(3)12-16)22(27)30-13-19(25)23-17-8-10-18(11-9-17)31(4,28)29/h5-12,14,20H,13H2,1-4H3,(H,23,25)(H,24,26)/t20-/m0/s1
InChIKeyWUGUFJVSFVUCPX-FQEVSTJZSA-N
MW446.53 g/mol
LogP2.33
Rot. Bonds8

About [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate

[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (PubChem CID 55926396) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
PubChem CID55926396
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
SMILESCc1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(S(C)(=O)=O)cc2)C(C)C)c1
InChIInChI=1S/C22H26N2O6S/c1-14(2)20(24-21(26)16-7-5-6-15(3)12-16)22(27)30-13-19(25)23-17-8-10-18(11-9-17)31(4,28)29/h5-12,14,20H,13H2,1-4H3,(H,23,25)(H,24,26)/t20-/m0/s1
InChIKeyWUGUFJVSFVUCPX-FQEVSTJZSA-N
XLogP2.33
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926505
[2-(3-acetylanilino)-2-oxoethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 4588191
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55936756
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926774
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55305619
[2-(3-methylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884724
[2-(3,5-dimethylanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884835
[2-(3-methylanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 78605042
N-[(2R)-1-(4-ethylsulfonylanilino)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 42021580
[2-oxo-2-(2-phenylethylamino)ethyl] 3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55305966
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 46543860
[2-(3-methylanilino)-2-oxoethyl] 2-acetamido-3-methylbutanoate
CID 84603394

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate (CID 55926396) is [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is Cc1cccc(C(=O)N[C@H](C(=O)OCC(=O)Nc2ccc(S(C)(=O)=O)cc2)C(C)C)c1.
What is the InChIKey of [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
The InChIKey is WUGUFJVSFVUCPX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-14(2)20(24-21(26)16-7-5-6-15(3)12-16)22(27)30-13-19(25)23-17-8-10-18(11-9-17)31(4,28)29/h5-12,14,20H,13H2,1-4H3,(H,23,25)(H,24,26)/t20-/m0/s1.
What are the key properties of [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate?
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate has a molecular weight of 446.53 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 55926396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).