(2S,4S)-4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiolane-2-carboxylic acid

C17H20N2O4S — CID 167894025

IUPAC(2S,4S)-4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiolane-2-carboxylic acid
SMILESO=C(N[C@@H]1CS[C@H](C(=O)O)C1)c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C17H20N2O4S/c20-15-2-1-7-19(15)9-11-3-5-12(6-4-11)16(21)18-13-8-14(17(22)23)24-10-13/h3-6,13-14H,1-2,7-10H2,(H,18,21)(H,22,23)/t13-,14-/m0/s1
InChIKeyDTKLRXYNTGIURY-KBPBESRZSA-N
MW348.42 g/mol
LogP1.50
Rot. Bonds5

About (2S,4S)-4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiolane-2-carboxylic acid

(2S,4S)-4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiolane-2-carboxylic acid (PubChem CID 167894025) has the molecular formula C17H20N2O4S and a molecular weight of 348.42 g/mol. Its IUPAC name is (2S,4S)-4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiolane-2-carboxylic acid
PubChem CID167894025
Molecular FormulaC17H20N2O4S
Molecular Weight348.42 g/mol
Exact Mass348.11
IUPAC Name(2S,4S)-4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiolane-2-carboxylic acid
SMILESO=C(N[C@@H]1CS[C@H](C(=O)O)C1)c1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C17H20N2O4S/c20-15-2-1-7-19(15)9-11-3-5-12(6-4-11)16(21)18-13-8-14(17(22)23)24-10-13/h3-6,13-14H,1-2,7-10H2,(H,18,21)(H,22,23)/t13-,14-/m0/s1
InChIKeyDTKLRXYNTGIURY-KBPBESRZSA-N
XLogP1.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiolane-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiolane-2-carboxylic acid (CID 167894025) is (2S,4S)-4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiolane-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiolane-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiolane-2-carboxylic acid is O=C(N[C@@H]1CS[C@H](C(=O)O)C1)c1ccc(CN2CCCC2=O)cc1.
What is the InChIKey of (2S,4S)-4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiolane-2-carboxylic acid?
The InChIKey is DTKLRXYNTGIURY-KBPBESRZSA-N. The full InChI is InChI=1S/C17H20N2O4S/c20-15-2-1-7-19(15)9-11-3-5-12(6-4-11)16(21)18-13-8-14(17(22)23)24-10-13/h3-6,13-14H,1-2,7-10H2,(H,18,21)(H,22,23)/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiolane-2-carboxylic acid?
(2S,4S)-4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiolane-2-carboxylic acid has a molecular weight of 348.42 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]thiolane-2-carboxylic acid is sourced from PubChem (CID 167894025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).