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

C13H23NO5S — CID 14036326

IUPAC(2S,4R)-4-(2-ethoxyethoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCCOCCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)C(C)CS)C1
InChIInChI=1S/C13H23NO5S/c1-3-18-4-5-19-10-6-11(13(16)17)14(7-10)12(15)9(2)8-20/h9-11,20H,3-8H2,1-2H3,(H,16,17)/t9?,10-,11+/m1/s1
InChIKeyQLKVLFYZCIPGHG-ZOCYIJKUSA-N
MW305.40 g/mol
LogP0.66
Rot. Bonds8

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

(2S,4R)-4-(2-ethoxyethoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 14036326) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is (2S,4R)-4-(2-ethoxyethoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2-ethoxyethoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID14036326
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name(2S,4R)-4-(2-ethoxyethoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCCOCCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)C(C)CS)C1
InChIInChI=1S/C13H23NO5S/c1-3-18-4-5-19-10-6-11(13(16)17)14(7-10)12(15)9(2)8-20/h9-11,20H,3-8H2,1-2H3,(H,16,17)/t9?,10-,11+/m1/s1
InChIKeyQLKVLFYZCIPGHG-ZOCYIJKUSA-N
XLogP0.66
TPSA76.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.66
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)-4-(2-ethoxyethoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(2-ethoxyethoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 14036326) is (2S,4R)-4-(2-ethoxyethoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2-ethoxyethoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(2-ethoxyethoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is CCOCCO[C@@H]1C[C@@H](C(=O)O)N(C(=O)C(C)CS)C1.
What is the InChIKey of (2S,4R)-4-(2-ethoxyethoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QLKVLFYZCIPGHG-ZOCYIJKUSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-3-18-4-5-19-10-6-11(13(16)17)14(7-10)12(15)9(2)8-20/h9-11,20H,3-8H2,1-2H3,(H,16,17)/t9?,10-,11+/m1/s1.
What are the key properties of (2S,4R)-4-(2-ethoxyethoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(2-ethoxyethoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 0.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-ethoxyethoxy)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14036326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).