(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid

C17H27NO4S — CID 22819310

IUPAC(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C17H27NO4S/c1-11(10-23-12(2)19)16(20)18-9-14(8-15(18)17(21)22)13-6-4-3-5-7-13/h11,13-15H,3-10H2,1-2H3,(H,21,22)/t11?,14-,15-/m0/s1
InChIKeyAGWNDALNHUHYOW-CNSWMUILSA-N
MW341.47 g/mol
LogP2.78
Rot. Bonds5

About (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid

(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid (PubChem CID 22819310) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid
PubChem CID22819310
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Name(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)O
InChIInChI=1S/C17H27NO4S/c1-11(10-23-12(2)19)16(20)18-9-14(8-15(18)17(21)22)13-6-4-3-5-7-13/h11,13-15H,3-10H2,1-2H3,(H,21,22)/t11?,14-,15-/m0/s1
InChIKeyAGWNDALNHUHYOW-CNSWMUILSA-N
XLogP2.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid (CID 22819310) is (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid is CC(=O)SCC(C)C(=O)N1C[C@@H](C2CCCCC2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid?
The InChIKey is AGWNDALNHUHYOW-CNSWMUILSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-11(10-23-12(2)19)16(20)18-9-14(8-15(18)17(21)22)13-6-4-3-5-7-13/h11,13-15H,3-10H2,1-2H3,(H,21,22)/t11?,14-,15-/m0/s1.
What are the key properties of (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid has a molecular weight of 341.47 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-cyclohexylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22819310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).