(2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C10H17NO3S2 — CID 14036331

IUPAC(2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCS[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)CS)C1
InChIInChI=1S/C10H17NO3S2/c1-6(5-15)9(12)11-4-7(16-2)3-8(11)10(13)14/h6-8,15H,3-5H2,1-2H3,(H,13,14)/t6-,7+,8+/m1/s1
InChIKeyCFZABLLBDNTUHK-CSMHCCOUSA-N
MW263.38 g/mol
LogP0.97
Rot. Bonds4

About (2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14036331) has the molecular formula C10H17NO3S2 and a molecular weight of 263.38 g/mol. Its IUPAC name is (2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID14036331
Molecular FormulaC10H17NO3S2
Molecular Weight263.38 g/mol
Exact Mass263.06
IUPAC Name(2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCS[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)CS)C1
InChIInChI=1S/C10H17NO3S2/c1-6(5-15)9(12)11-4-7(16-2)3-8(11)10(13)14/h6-8,15H,3-5H2,1-2H3,(H,13,14)/t6-,7+,8+/m1/s1
InChIKeyCFZABLLBDNTUHK-CSMHCCOUSA-N
XLogP0.97
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S,4S)-4-methylsulfanyl-1-[(2S)-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,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 14036331) is (2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is CS[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](C)CS)C1.
What is the InChIKey of (2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CFZABLLBDNTUHK-CSMHCCOUSA-N. The full InChI is InChI=1S/C10H17NO3S2/c1-6(5-15)9(12)11-4-7(16-2)3-8(11)10(13)14/h6-8,15H,3-5H2,1-2H3,(H,13,14)/t6-,7+,8+/m1/s1.
What are the key properties of (2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 263.38 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-methylsulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14036331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).