(2S,5S)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C17H23NO3S3 — CID 44586857

IUPAC(2S,5S)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCSc1ccc(CS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1
InChIInChI=1S/C17H23NO3S3/c1-11(9-22)16(19)18-14(17(20)21)7-8-15(18)24-10-12-3-5-13(23-2)6-4-12/h3-6,11,14-15,22H,7-10H2,1-2H3,(H,20,21)/t11-,14+,15+/m1/s1
InChIKeyKVEJGVRHNDCBOH-UGFHNGPFSA-N
MW385.58 g/mol
LogP3.61
Rot. Bonds7

About (2S,5S)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2S,5S)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 44586857) has the molecular formula C17H23NO3S3 and a molecular weight of 385.58 g/mol. Its IUPAC name is (2S,5S)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID44586857
Molecular FormulaC17H23NO3S3
Molecular Weight385.58 g/mol
Exact Mass385.08
IUPAC Name(2S,5S)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCSc1ccc(CS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1
InChIInChI=1S/C17H23NO3S3/c1-11(9-22)16(19)18-14(17(20)21)7-8-15(18)24-10-12-3-5-13(23-2)6-4-12/h3-6,11,14-15,22H,7-10H2,1-2H3,(H,20,21)/t11-,14+,15+/m1/s1
InChIKeyKVEJGVRHNDCBOH-UGFHNGPFSA-N
XLogP3.61
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 44586857) is (2S,5S)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is CSc1ccc(CS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)cc1.
What is the InChIKey of (2S,5S)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KVEJGVRHNDCBOH-UGFHNGPFSA-N. The full InChI is InChI=1S/C17H23NO3S3/c1-11(9-22)16(19)18-14(17(20)21)7-8-15(18)24-10-12-3-5-13(23-2)6-4-12/h3-6,11,14-15,22H,7-10H2,1-2H3,(H,20,21)/t11-,14+,15+/m1/s1.
What are the key properties of (2S,5S)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S,5S)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 385.58 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(4-methylsulfanylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 44586857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).