(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid

C17H23NO3S — CID 120952395

IUPAC(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(SCCC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1C
InChIInChI=1S/C17H23NO3S/c1-11-4-5-14(8-12(11)2)22-7-6-16(19)18-9-13(3)15(10-18)17(20)21/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,20,21)/t13-,15-/m1/s1
InChIKeyAMCHHAIIYKFWDO-UKRRQHHQSA-N
MW321.44 g/mol
LogP2.96
Rot. Bonds5

About (3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952395) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is (3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952395
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(SCCC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1C
InChIInChI=1S/C17H23NO3S/c1-11-4-5-14(8-12(11)2)22-7-6-16(19)18-9-13(3)15(10-18)17(20)21/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,20,21)/t13-,15-/m1/s1
InChIKeyAMCHHAIIYKFWDO-UKRRQHHQSA-N
XLogP2.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120952395) is (3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid is Cc1ccc(SCCC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1C.
What is the InChIKey of (3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AMCHHAIIYKFWDO-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-11-4-5-14(8-12(11)2)22-7-6-16(19)18-9-13(3)15(10-18)17(20)21/h4-5,8,13,15H,6-7,9-10H2,1-3H3,(H,20,21)/t13-,15-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 321.44 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).