(2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

C13H23NO3S3 — CID 14036343

IUPAC(2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCCSC1(SCC)C[C@@H](C(=O)O)N(C(=O)C(C)CS)C1
InChIInChI=1S/C13H23NO3S3/c1-4-19-13(20-5-2)6-10(12(16)17)14(8-13)11(15)9(3)7-18/h9-10,18H,4-8H2,1-3H3,(H,16,17)/t9?,10-/m0/s1
InChIKeyKQXPOBZTCGQQQT-AXDSSHIGSA-N
MW337.53 g/mol
LogP2.44
Rot. Bonds7

About (2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

(2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 14036343) has the molecular formula C13H23NO3S3 and a molecular weight of 337.53 g/mol. Its IUPAC name is (2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID14036343
Molecular FormulaC13H23NO3S3
Molecular Weight337.53 g/mol
Exact Mass337.08
IUPAC Name(2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCCSC1(SCC)C[C@@H](C(=O)O)N(C(=O)C(C)CS)C1
InChIInChI=1S/C13H23NO3S3/c1-4-19-13(20-5-2)6-10(12(16)17)14(8-13)11(15)9(3)7-18/h9-10,18H,4-8H2,1-3H3,(H,16,17)/t9?,10-/m0/s1
InChIKeyKQXPOBZTCGQQQT-AXDSSHIGSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)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)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 14036343) is (2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is CCSC1(SCC)C[C@@H](C(=O)O)N(C(=O)C(C)CS)C1.
What is the InChIKey of (2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is KQXPOBZTCGQQQT-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H23NO3S3/c1-4-19-13(20-5-2)6-10(12(16)17)14(8-13)11(15)9(3)7-18/h9-10,18H,4-8H2,1-3H3,(H,16,17)/t9?,10-/m0/s1.
What are the key properties of (2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 337.53 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-bis(ethylsulfanyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14036343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).