(2S)-1-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

C11H17NO4S — CID 689015

IUPAC(2S)-1-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7-,9-/m0/s1
InChIKeyZNQRGUYIKSRYCI-CBAPKCEASA-N
MW259.33 g/mol
LogP0.98
Rot. Bonds4

About (2S)-1-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 689015) has the molecular formula C11H17NO4S and a molecular weight of 259.33 g/mol. Its IUPAC name is (2S)-1-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID689015
Molecular FormulaC11H17NO4S
Molecular Weight259.33 g/mol
Exact Mass259.09
IUPAC Name(2S)-1-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7-,9-/m0/s1
InChIKeyZNQRGUYIKSRYCI-CBAPKCEASA-N
XLogP0.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.98
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)-1-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (CID 689015) is (2S)-1-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is CC(=O)SC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZNQRGUYIKSRYCI-CBAPKCEASA-N. The full InChI is InChI=1S/C11H17NO4S/c1-7(6-17-8(2)13)10(14)12-5-3-4-9(12)11(15)16/h7,9H,3-6H2,1-2H3,(H,15,16)/t7-,9-/m0/s1.
What are the key properties of (2S)-1-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 259.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 689015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).