methyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate

C22H27N3O4S — CID 46561757

IUPACmethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)N(C)CC(=O)Nc2ccccc2SC)cc1
InChIInChI=1S/C22H27N3O4S/c1-15(21(27)23-13-16-9-11-17(12-10-16)22(28)29-3)25(2)14-20(26)24-18-7-5-6-8-19(18)30-4/h5-12,15H,13-14H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyQSCRKMSNQQLKBH-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.77
Rot. Bonds9

About methyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate

methyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate (PubChem CID 46561757) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is methyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate
PubChem CID46561757
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Namemethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)N(C)CC(=O)Nc2ccccc2SC)cc1
InChIInChI=1S/C22H27N3O4S/c1-15(21(27)23-13-16-9-11-17(12-10-16)22(28)29-3)25(2)14-20(26)24-18-7-5-6-8-19(18)30-4/h5-12,15H,13-14H2,1-4H3,(H,23,27)(H,24,26)
InChIKeyQSCRKMSNQQLKBH-UHFFFAOYSA-N
XLogP2.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate with MolForge

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Related Compounds

(2R)-N-ethyl-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 8814350
(2R)-N-(2-methoxyphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 7986544
N-(4-acetylphenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 4879334
(2R)-N-(methylcarbamoyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanamide
CID 9105046
methyl 4-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]sulfamoyl]benzoate
CID 18096729
2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 78676271
N-benzyl-2-[[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 51167337
N-[(3,4-dimethoxyphenyl)methyl]-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]propanamide
CID 55432537
(2S)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-[(1R)-1-phenylbutyl]propanamide
CID 9348098
2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46561779
N-benzyl-2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]propanamide
CID 42911650
methyl 4-[[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanoylamino]methyl]benzoate
CID 46690122

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate (CID 46561757) is methyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C(C)N(C)CC(=O)Nc2ccccc2SC)cc1.
What is the InChIKey of methyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate?
The InChIKey is QSCRKMSNQQLKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-15(21(27)23-13-16-9-11-17(12-10-16)22(28)29-3)25(2)14-20(26)24-18-7-5-6-8-19(18)30-4/h5-12,15H,13-14H2,1-4H3,(H,23,27)(H,24,26).
What are the key properties of methyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate?
methyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate has a molecular weight of 429.54 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoate is sourced from PubChem (CID 46561757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).