(2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid

C14H20NO4S2+ — CID 57178656

IUPAC(2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CC(O)(Cc2cccs2)C[N+]1(C(=O)O)C(=O)CCS
InChIInChI=1S/C14H19NO4S2/c1-10-7-14(19,8-11-3-2-6-21-11)9-15(10,13(17)18)12(16)4-5-20/h2-3,6,10,19H,4-5,7-9H2,1H3,(H-,17,18,20)/p+1/t10-,14?,15?/m1/s1
InChIKeyFYSQCXFHORQJNI-SFNBMPIDSA-O
MW330.45 g/mol
LogP2.16
Rot. Bonds4

About (2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid

(2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid (PubChem CID 57178656) has the molecular formula C14H20NO4S2+ and a molecular weight of 330.45 g/mol. Its IUPAC name is (2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid
PubChem CID57178656
Molecular FormulaC14H20NO4S2+
Molecular Weight330.45 g/mol
Exact Mass330.08
IUPAC Name(2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid
SMILESC[C@@H]1CC(O)(Cc2cccs2)C[N+]1(C(=O)O)C(=O)CCS
InChIInChI=1S/C14H19NO4S2/c1-10-7-14(19,8-11-3-2-6-21-11)9-15(10,13(17)18)12(16)4-5-20/h2-3,6,10,19H,4-5,7-9H2,1H3,(H-,17,18,20)/p+1/t10-,14?,15?/m1/s1
InChIKeyFYSQCXFHORQJNI-SFNBMPIDSA-O
XLogP2.16
TPSA74.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid (CID 57178656) is (2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid is C[C@@H]1CC(O)(Cc2cccs2)C[N+]1(C(=O)O)C(=O)CCS.
What is the InChIKey of (2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is FYSQCXFHORQJNI-SFNBMPIDSA-O. The full InChI is InChI=1S/C14H19NO4S2/c1-10-7-14(19,8-11-3-2-6-21-11)9-15(10,13(17)18)12(16)4-5-20/h2-3,6,10,19H,4-5,7-9H2,1H3,(H-,17,18,20)/p+1/t10-,14?,15?/m1/s1.
What are the key properties of (2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid?
(2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 330.45 g/mol, XLogP of 2.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-hydroxy-2-methyl-1-(3-sulfanylpropanoyl)-4-(thiophen-2-ylmethyl)pyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 57178656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).