(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-(2-phenoxyethoxy)pyrrolidine-2-carboxylic acid

C17H23NO5S — CID 14036324

IUPAC(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-(2-phenoxyethoxy)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@H](OCCOc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H23NO5S/c1-12(11-24)16(19)18-10-14(9-15(18)17(20)21)23-8-7-22-13-5-3-2-4-6-13/h2-6,12,14-15,24H,7-11H2,1H3,(H,20,21)/t12?,14-,15+/m1/s1
InChIKeyPLKVVIRBNZVSJM-UCWKZMIHSA-N
MW353.44 g/mol
LogP1.70
Rot. Bonds8

About (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-(2-phenoxyethoxy)pyrrolidine-2-carboxylic acid

(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-(2-phenoxyethoxy)pyrrolidine-2-carboxylic acid (PubChem CID 14036324) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-(2-phenoxyethoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-(2-phenoxyethoxy)pyrrolidine-2-carboxylic acid
PubChem CID14036324
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-(2-phenoxyethoxy)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@H](OCCOc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H23NO5S/c1-12(11-24)16(19)18-10-14(9-15(18)17(20)21)23-8-7-22-13-5-3-2-4-6-13/h2-6,12,14-15,24H,7-11H2,1H3,(H,20,21)/t12?,14-,15+/m1/s1
InChIKeyPLKVVIRBNZVSJM-UCWKZMIHSA-N
XLogP1.70
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-(2-phenoxyethoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-(2-phenoxyethoxy)pyrrolidine-2-carboxylic acid (CID 14036324) is (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-(2-phenoxyethoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-(2-phenoxyethoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-(2-phenoxyethoxy)pyrrolidine-2-carboxylic acid is CC(CS)C(=O)N1C[C@H](OCCOc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-(2-phenoxyethoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is PLKVVIRBNZVSJM-UCWKZMIHSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-12(11-24)16(19)18-10-14(9-15(18)17(20)21)23-8-7-22-13-5-3-2-4-6-13/h2-6,12,14-15,24H,7-11H2,1H3,(H,20,21)/t12?,14-,15+/m1/s1.
What are the key properties of (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-(2-phenoxyethoxy)pyrrolidine-2-carboxylic acid?
(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-(2-phenoxyethoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 353.44 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-(2-phenoxyethoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14036324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).