(3S)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-phenylbutanamide

C20H24N2O2S — CID 38762946

IUPAC(3S)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-phenylbutanamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)C[C@H](C)c1ccccc1
InChIInChI=1S/C20H24N2O2S/c1-15(16-9-5-4-6-10-16)13-20(24)22(2)14-19(23)21-17-11-7-8-12-18(17)25-3/h4-12,15H,13-14H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyCJRSMMBMYAJNCC-HNNXBMFYSA-N
MW356.49 g/mol
LogP4.00
Rot. Bonds7

About (3S)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-phenylbutanamide

(3S)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-phenylbutanamide (PubChem CID 38762946) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is (3S)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-phenylbutanamide.

Molecular Properties

Compound Name(3S)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-phenylbutanamide
PubChem CID38762946
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name(3S)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-phenylbutanamide
SMILESCSc1ccccc1NC(=O)CN(C)C(=O)C[C@H](C)c1ccccc1
InChIInChI=1S/C20H24N2O2S/c1-15(16-9-5-4-6-10-16)13-20(24)22(2)14-19(23)21-17-11-7-8-12-18(17)25-3/h4-12,15H,13-14H2,1-3H3,(H,21,23)/t15-/m0/s1
InChIKeyCJRSMMBMYAJNCC-HNNXBMFYSA-N
XLogP4.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[benzyl(methyl)amino]acetyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 51223505
(3R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-3-phenylbutanamide
CID 9437869
(3S)-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-3-phenylbutanamide
CID 9438680
N-[3-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]-3-oxopropyl]benzamide
CID 9417092
N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-4-phenoxybutanamide
CID 38764417
2-(3-fluorophenyl)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]acetamide
CID 38763351
2-[methyl-(2-naphthalen-2-ylsulfanylacetyl)amino]-N-(2-methylsulfanylphenyl)acetamide
CID 7780066
N-methyl-3-(4-methylphenyl)-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]propanamide
CID 38768176
N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-3,3-diphenylpropanamide
CID 26897747
2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(2-methylsulfanylphenyl)acetamide
CID 9049169
2-[[2-(3,5-dimethylphenoxy)acetyl]-methylamino]-N-(2-methylsulfanylphenyl)acetamide
CID 7780054
N-(2-fluorophenyl)-2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetamide;oxalic acid
CID 15945240

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-phenylbutanamide?
The IUPAC name of (3S)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-phenylbutanamide (CID 38762946) is (3S)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-phenylbutanamide.
What is the SMILES notation for (3S)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-phenylbutanamide?
The canonical SMILES for (3S)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-phenylbutanamide is CSc1ccccc1NC(=O)CN(C)C(=O)C[C@H](C)c1ccccc1.
What is the InChIKey of (3S)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-phenylbutanamide?
The InChIKey is CJRSMMBMYAJNCC-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-15(16-9-5-4-6-10-16)13-20(24)22(2)14-19(23)21-17-11-7-8-12-18(17)25-3/h4-12,15H,13-14H2,1-3H3,(H,21,23)/t15-/m0/s1.
What are the key properties of (3S)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-phenylbutanamide?
(3S)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-phenylbutanamide has a molecular weight of 356.49 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-N-[2-(2-methylsulfanylanilino)-2-oxoethyl]-3-phenylbutanamide is sourced from PubChem (CID 38762946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).