(2S)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

C13H19NO6S — CID 54112383

IUPAC(2S)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)CC(CSC(C)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H19NO6S/c1-8(15)21-7-9(6-11(16)20-2)12(17)14-5-3-4-10(14)13(18)19/h9-10H,3-7H2,1-2H3,(H,18,19)/t9?,10-/m0/s1
InChIKeyNHZUADXZYPHEGH-AXDSSHIGSA-N
MW317.36 g/mol
LogP0.52
Rot. Bonds6

About (2S)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54112383) has the molecular formula C13H19NO6S and a molecular weight of 317.36 g/mol. Its IUPAC name is (2S)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54112383
Molecular FormulaC13H19NO6S
Molecular Weight317.36 g/mol
Exact Mass317.09
IUPAC Name(2S)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)CC(CSC(C)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H19NO6S/c1-8(15)21-7-9(6-11(16)20-2)12(17)14-5-3-4-10(14)13(18)19/h9-10H,3-7H2,1-2H3,(H,18,19)/t9?,10-/m0/s1
InChIKeyNHZUADXZYPHEGH-AXDSSHIGSA-N
XLogP0.52
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylic acid (CID 54112383) is (2S)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is COC(=O)CC(CSC(C)=O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NHZUADXZYPHEGH-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H19NO6S/c1-8(15)21-7-9(6-11(16)20-2)12(17)14-5-3-4-10(14)13(18)19/h9-10H,3-7H2,1-2H3,(H,18,19)/t9?,10-/m0/s1.
What are the key properties of (2S)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 317.36 g/mol, XLogP of 0.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(acetylsulfanylmethyl)-4-methoxy-4-oxobutanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54112383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).