(2S)-1-[2-(acetylsulfanylmethyl)-5-ethoxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

C15H23NO6S — CID 54333296

IUPAC(2S)-1-[2-(acetylsulfanylmethyl)-5-ethoxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)CCC(CSC(C)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H23NO6S/c1-3-22-13(18)7-6-11(9-23-10(2)17)14(19)16-8-4-5-12(16)15(20)21/h11-12H,3-9H2,1-2H3,(H,20,21)/t11?,12-/m0/s1
InChIKeySZVQDNCXQDTDRE-KIYNQFGBSA-N
MW345.42 g/mol
LogP1.30
Rot. Bonds8

About (2S)-1-[2-(acetylsulfanylmethyl)-5-ethoxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(acetylsulfanylmethyl)-5-ethoxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54333296) has the molecular formula C15H23NO6S and a molecular weight of 345.42 g/mol. Its IUPAC name is (2S)-1-[2-(acetylsulfanylmethyl)-5-ethoxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(acetylsulfanylmethyl)-5-ethoxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54333296
Molecular FormulaC15H23NO6S
Molecular Weight345.42 g/mol
Exact Mass345.12
IUPAC Name(2S)-1-[2-(acetylsulfanylmethyl)-5-ethoxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
SMILESCCOC(=O)CCC(CSC(C)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H23NO6S/c1-3-22-13(18)7-6-11(9-23-10(2)17)14(19)16-8-4-5-12(16)15(20)21/h11-12H,3-9H2,1-2H3,(H,20,21)/t11?,12-/m0/s1
InChIKeySZVQDNCXQDTDRE-KIYNQFGBSA-N
XLogP1.30
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.30
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)-5-ethoxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(acetylsulfanylmethyl)-5-ethoxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid (CID 54333296) is (2S)-1-[2-(acetylsulfanylmethyl)-5-ethoxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(acetylsulfanylmethyl)-5-ethoxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(acetylsulfanylmethyl)-5-ethoxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is CCOC(=O)CCC(CSC(C)=O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(acetylsulfanylmethyl)-5-ethoxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SZVQDNCXQDTDRE-KIYNQFGBSA-N. The full InChI is InChI=1S/C15H23NO6S/c1-3-22-13(18)7-6-11(9-23-10(2)17)14(19)16-8-4-5-12(16)15(20)21/h11-12H,3-9H2,1-2H3,(H,20,21)/t11?,12-/m0/s1.
What are the key properties of (2S)-1-[2-(acetylsulfanylmethyl)-5-ethoxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(acetylsulfanylmethyl)-5-ethoxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 345.42 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(acetylsulfanylmethyl)-5-ethoxy-5-oxopentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54333296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).