[2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate

C15H20BrN3O4S — CID 8580192

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(N)=O)C(=O)OCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C15H20BrN3O4S/c1-9-7-10(16)3-4-11(9)18-13(20)8-23-14(21)12(5-6-24-2)19-15(17)22/h3-4,7,12H,5-6,8H2,1-2H3,(H,18,20)(H3,17,19,22)/t12-/m1/s1
InChIKeyWMIKFEOXVCSCMH-GFCCVEGCSA-N
MW418.31 g/mol
LogP2.03
Rot. Bonds8

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate (PubChem CID 8580192) has the molecular formula C15H20BrN3O4S and a molecular weight of 418.31 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
PubChem CID8580192
Molecular FormulaC15H20BrN3O4S
Molecular Weight418.31 g/mol
Exact Mass417.04
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(N)=O)C(=O)OCC(=O)Nc1ccc(Br)cc1C
InChIInChI=1S/C15H20BrN3O4S/c1-9-7-10(16)3-4-11(9)18-13(20)8-23-14(21)12(5-6-24-2)19-15(17)22/h3-4,7,12H,5-6,8H2,1-2H3,(H,18,20)(H3,17,19,22)/t12-/m1/s1
InChIKeyWMIKFEOXVCSCMH-GFCCVEGCSA-N
XLogP2.03
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate with MolForge

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(carbamoylamino)-N-methyl-4-methylsulfanylbutanamide
CID 55332527
[2-(3-methyl-4-pyrrolidin-1-ylanilino)-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 9474559
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-[(4-chlorobenzoyl)amino]-4-methylsulfanylbutanoate
CID 3671251
[2-(2,5-dimethylanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 7191259
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methylsulfanylpropanamide
CID 18160466
[2-(4-bromo-3-methylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 51448622
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-[(4-bromobenzoyl)amino]-4-methylsulfanylbutanoate
CID 167756782
2-(carbamoylamino)-N-(2-chloro-4-methylphenyl)-4-methylsulfanylbutanamide
CID 51072518
[2-(2,4-difluoroanilino)-2-oxoethyl] (2S)-2-benzamido-4-methylsulfanylbutanoate
CID 2098198
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485046
[2-(3,4-dimethylanilino)-2-oxoethyl] (2R)-2-benzamido-4-methylsulfanylbutanoate
CID 7191225
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579965

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate (CID 8580192) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate is CSCC[C@@H](NC(N)=O)C(=O)OCC(=O)Nc1ccc(Br)cc1C.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
The InChIKey is WMIKFEOXVCSCMH-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H20BrN3O4S/c1-9-7-10(16)3-4-11(9)18-13(20)8-23-14(21)12(5-6-24-2)19-15(17)22/h3-4,7,12H,5-6,8H2,1-2H3,(H,18,20)(H3,17,19,22)/t12-/m1/s1.
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate has a molecular weight of 418.31 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] (2R)-2-(carbamoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 8580192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).