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

C22H26N2O6S — CID 55936756

IUPAC[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1ccc(S(C)(=O)=O)cc1)C(C)C
InChIInChI=1S/C22H26N2O6S/c1-14(2)20(24-21(26)18-8-6-5-7-15(18)3)22(27)30-13-19(25)23-16-9-11-17(12-10-16)31(4,28)29/h5-12,14,20H,13H2,1-4H3,(H,23,25)(H,24,26)/t20-/m0/s1
InChIKeyNGZMJEJAUFJCNY-FQEVSTJZSA-N
MW446.53 g/mol
LogP2.33
Rot. Bonds8

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

[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (PubChem CID 55936756) 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-[(2-methylbenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
PubChem CID55936756
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
SMILESCc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1ccc(S(C)(=O)=O)cc1)C(C)C
InChIInChI=1S/C22H26N2O6S/c1-14(2)20(24-21(26)18-8-6-5-7-15(18)3)22(27)30-13-19(25)23-16-9-11-17(12-10-16)31(4,28)29/h5-12,14,20H,13H2,1-4H3,(H,23,25)(H,24,26)/t20-/m0/s1
InChIKeyNGZMJEJAUFJCNY-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-(3,5-dimethylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848655
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 55926396
[2-(2-methylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 8848617
[2-(3-fluoroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573318
[2-(2-nitroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573306
[2-(2-chloroanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 7573284
[2-(4-methylanilino)-2-oxoethyl] 2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 78728936
[(2S)-1-oxo-1-(4-sulfamoylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 41153036
[2-oxo-2-(4-sulfamoylanilino)ethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 55305619
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 55927047
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 40704678
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 3-methyl-2-[(2-methylbenzoyl)amino]butanoate
CID 42903365

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The IUPAC name of [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate (CID 55936756) is [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate.
What is the SMILES notation for [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The canonical SMILES for [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate is Cc1ccccc1C(=O)N[C@H](C(=O)OCC(=O)Nc1ccc(S(C)(=O)=O)cc1)C(C)C.
What is the InChIKey of [2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-methylbenzoyl)amino]butanoate?
The InChIKey is NGZMJEJAUFJCNY-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-14(2)20(24-21(26)18-8-6-5-7-15(18)3)22(27)30-13-19(25)23-16-9-11-17(12-10-16)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-[(2-methylbenzoyl)amino]butanoate?
[2-(4-methylsulfonylanilino)-2-oxoethyl] (2S)-3-methyl-2-[(2-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-[(2-methylbenzoyl)amino]butanoate is sourced from PubChem (CID 55936756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).