(2S)-1-[2-methyl-3-(oxan-2-ylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid

C14H23NO4S — CID 22804599

IUPAC(2S)-1-[2-methyl-3-(oxan-2-ylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(CSC1CCCCO1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H23NO4S/c1-10(9-20-12-6-2-3-8-19-12)13(16)15-7-4-5-11(15)14(17)18/h10-12H,2-9H2,1H3,(H,17,18)/t10?,11-,12?/m0/s1
InChIKeyWYUVHFDLEKKYNK-CXQJBGSLSA-N
MW301.41 g/mol
LogP1.96
Rot. Bonds5

About (2S)-1-[2-methyl-3-(oxan-2-ylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-methyl-3-(oxan-2-ylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22804599) has the molecular formula C14H23NO4S and a molecular weight of 301.41 g/mol. Its IUPAC name is (2S)-1-[2-methyl-3-(oxan-2-ylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-methyl-3-(oxan-2-ylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID22804599
Molecular FormulaC14H23NO4S
Molecular Weight301.41 g/mol
Exact Mass301.13
IUPAC Name(2S)-1-[2-methyl-3-(oxan-2-ylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(CSC1CCCCO1)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H23NO4S/c1-10(9-20-12-6-2-3-8-19-12)13(16)15-7-4-5-11(15)14(17)18/h10-12H,2-9H2,1H3,(H,17,18)/t10?,11-,12?/m0/s1
InChIKeyWYUVHFDLEKKYNK-CXQJBGSLSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[2-methyl-3-(oxan-2-ylsulfanyl)propanoyl]pyrrolidine-2-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 (2S)-1-[2-methyl-3-(oxan-2-ylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-methyl-3-(oxan-2-ylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 22804599) is (2S)-1-[2-methyl-3-(oxan-2-ylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-methyl-3-(oxan-2-ylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-methyl-3-(oxan-2-ylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid is CC(CSC1CCCCO1)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-methyl-3-(oxan-2-ylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WYUVHFDLEKKYNK-CXQJBGSLSA-N. The full InChI is InChI=1S/C14H23NO4S/c1-10(9-20-12-6-2-3-8-19-12)13(16)15-7-4-5-11(15)14(17)18/h10-12H,2-9H2,1H3,(H,17,18)/t10?,11-,12?/m0/s1.
What are the key properties of (2S)-1-[2-methyl-3-(oxan-2-ylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-methyl-3-(oxan-2-ylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 301.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-methyl-3-(oxan-2-ylsulfanyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22804599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).