(2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid

C11H19NO4S — CID 22819396

IUPAC(2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(CS)C(=O)N1C[C@@H](OC)C[C@@H]1C(=O)O
InChIInChI=1S/C11H19NO4S/c1-3-7(6-17)10(13)12-5-8(16-2)4-9(12)11(14)15/h7-9,17H,3-6H2,1-2H3,(H,14,15)/t7?,8-,9+/m0/s1
InChIKeyTYZFTUKCESTPKK-SXNZSPLWSA-N
MW261.34 g/mol
LogP0.64
Rot. Bonds5

About (2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid

(2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22819396) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is (2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID22819396
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name(2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCCC(CS)C(=O)N1C[C@@H](OC)C[C@@H]1C(=O)O
InChIInChI=1S/C11H19NO4S/c1-3-7(6-17)10(13)12-5-8(16-2)4-9(12)11(14)15/h7-9,17H,3-6H2,1-2H3,(H,14,15)/t7?,8-,9+/m0/s1
InChIKeyTYZFTUKCESTPKK-SXNZSPLWSA-N
XLogP0.64
TPSA66.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.64
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 (2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid (CID 22819396) is (2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid is CCC(CS)C(=O)N1C[C@@H](OC)C[C@@H]1C(=O)O.
What is the InChIKey of (2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is TYZFTUKCESTPKK-SXNZSPLWSA-N. The full InChI is InChI=1S/C11H19NO4S/c1-3-7(6-17)10(13)12-5-8(16-2)4-9(12)11(14)15/h7-9,17H,3-6H2,1-2H3,(H,14,15)/t7?,8-,9+/m0/s1.
What are the key properties of (2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid?
(2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 261.34 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22819396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).