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

C17H23NO3S2 — CID 44586820

IUPAC(2S,5S)-5-[(3-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(CS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)c1
InChIInChI=1S/C17H23NO3S2/c1-11-4-3-5-13(8-11)10-23-15-7-6-14(17(20)21)18(15)16(19)12(2)9-22/h3-5,8,12,14-15,22H,6-7,9-10H2,1-2H3,(H,20,21)/t12-,14+,15+/m1/s1
InChIKeyOWXUTBHOMWWGRA-SNPRPXQTSA-N
MW353.51 g/mol
LogP3.20
Rot. Bonds6

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

(2S,5S)-5-[(3-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 44586820) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (2S,5S)-5-[(3-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-[(3-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID44586820
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC Name(2S,5S)-5-[(3-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(CS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)c1
InChIInChI=1S/C17H23NO3S2/c1-11-4-3-5-13(8-11)10-23-15-7-6-14(17(20)21)18(15)16(19)12(2)9-22/h3-5,8,12,14-15,22H,6-7,9-10H2,1-2H3,(H,20,21)/t12-,14+,15+/m1/s1
InChIKeyOWXUTBHOMWWGRA-SNPRPXQTSA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-[(3-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 44586820) is (2S,5S)-5-[(3-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-[(3-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-[(3-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is Cc1cccc(CS[C@H]2CC[C@@H](C(=O)O)N2C(=O)[C@H](C)CS)c1.
What is the InChIKey of (2S,5S)-5-[(3-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OWXUTBHOMWWGRA-SNPRPXQTSA-N. The full InChI is InChI=1S/C17H23NO3S2/c1-11-4-3-5-13(8-11)10-23-15-7-6-14(17(20)21)18(15)16(19)12(2)9-22/h3-5,8,12,14-15,22H,6-7,9-10H2,1-2H3,(H,20,21)/t12-,14+,15+/m1/s1.
What are the key properties of (2S,5S)-5-[(3-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S,5S)-5-[(3-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 353.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(3-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 44586820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).