[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

C22H25NO4S — CID 8570166

IUPAC[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCSc1ccc(C(=O)CCC(=O)O[C@H](C)C(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C22H25NO4S/c1-15-4-6-17(7-5-15)14-23-22(26)16(2)27-21(25)13-12-20(24)18-8-10-19(28-3)11-9-18/h4-11,16H,12-14H2,1-3H3,(H,23,26)/t16-/m1/s1
InChIKeyICYYQGLHPJDFBL-MRXNPFEDSA-N
MW399.51 g/mol
LogP3.93
Rot. Bonds9

About [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate

[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (PubChem CID 8570166) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
PubChem CID8570166
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
SMILESCSc1ccc(C(=O)CCC(=O)O[C@H](C)C(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C22H25NO4S/c1-15-4-6-17(7-5-15)14-23-22(26)16(2)27-21(25)13-12-20(24)18-8-10-19(28-3)11-9-18/h4-11,16H,12-14H2,1-3H3,(H,23,26)/t16-/m1/s1
InChIKeyICYYQGLHPJDFBL-MRXNPFEDSA-N
XLogP3.93
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764294
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(5-methylthiophen-2-yl)-4-oxobutanoate
CID 8940525
[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 55306428
[(2S)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 8570202
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 9128447
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063142
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 8570061
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8999033
[1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methoxyphenoxy)butanoate
CID 55422801
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-acetamidophenyl)acetate
CID 9061147
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-(4-methylphenyl)-4-oxobutanoate
CID 55418156
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000940

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The IUPAC name of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate (CID 8570166) is [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate.
What is the SMILES notation for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The canonical SMILES for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is CSc1ccc(C(=O)CCC(=O)O[C@H](C)C(=O)NCc2ccc(C)cc2)cc1.
What is the InChIKey of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
The InChIKey is ICYYQGLHPJDFBL-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-15-4-6-17(7-5-15)14-23-22(26)16(2)27-21(25)13-12-20(24)18-8-10-19(28-3)11-9-18/h4-11,16H,12-14H2,1-3H3,(H,23,26)/t16-/m1/s1.
What are the key properties of [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate?
[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate has a molecular weight of 399.51 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate is sourced from PubChem (CID 8570166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).