(2R)-N-[(2S)-1-(3,4-dimethylphenyl)sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide

C17H24N2O2S — CID 124569792

IUPAC(2R)-N-[(2S)-1-(3,4-dimethylphenyl)sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCC[C@@H](CSc1ccc(C)c(C)c1)NC(=O)[C@H]1CCC(=O)N1
InChIInChI=1S/C17H24N2O2S/c1-4-13(18-17(21)15-7-8-16(20)19-15)10-22-14-6-5-11(2)12(3)9-14/h5-6,9,13,15H,4,7-8,10H2,1-3H3,(H,18,21)(H,19,20)/t13-,15+/m0/s1
InChIKeyWENRWXLTMRGKIT-DZGCQCFKSA-N
MW320.46 g/mol
LogP2.57
Rot. Bonds6

About (2R)-N-[(2S)-1-(3,4-dimethylphenyl)sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide

(2R)-N-[(2S)-1-(3,4-dimethylphenyl)sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 124569792) has the molecular formula C17H24N2O2S and a molecular weight of 320.46 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-(3,4-dimethylphenyl)sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-(3,4-dimethylphenyl)sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
PubChem CID124569792
Molecular FormulaC17H24N2O2S
Molecular Weight320.46 g/mol
Exact Mass320.16
IUPAC Name(2R)-N-[(2S)-1-(3,4-dimethylphenyl)sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide
SMILESCC[C@@H](CSc1ccc(C)c(C)c1)NC(=O)[C@H]1CCC(=O)N1
InChIInChI=1S/C17H24N2O2S/c1-4-13(18-17(21)15-7-8-16(20)19-15)10-22-14-6-5-11(2)12(3)9-14/h5-6,9,13,15H,4,7-8,10H2,1-3H3,(H,18,21)(H,19,20)/t13-,15+/m0/s1
InChIKeyWENRWXLTMRGKIT-DZGCQCFKSA-N
XLogP2.57
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-(3,4-dimethylphenyl)sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[(2S)-1-(3,4-dimethylphenyl)sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide (CID 124569792) is (2R)-N-[(2S)-1-(3,4-dimethylphenyl)sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[(2S)-1-(3,4-dimethylphenyl)sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[(2S)-1-(3,4-dimethylphenyl)sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is CC[C@@H](CSc1ccc(C)c(C)c1)NC(=O)[C@H]1CCC(=O)N1.
What is the InChIKey of (2R)-N-[(2S)-1-(3,4-dimethylphenyl)sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is WENRWXLTMRGKIT-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H24N2O2S/c1-4-13(18-17(21)15-7-8-16(20)19-15)10-22-14-6-5-11(2)12(3)9-14/h5-6,9,13,15H,4,7-8,10H2,1-3H3,(H,18,21)(H,19,20)/t13-,15+/m0/s1.
What are the key properties of (2R)-N-[(2S)-1-(3,4-dimethylphenyl)sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide?
(2R)-N-[(2S)-1-(3,4-dimethylphenyl)sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 320.46 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-(3,4-dimethylphenyl)sulfanylbutan-2-yl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 124569792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).