(2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C15H19NO4S — CID 64712321

IUPAC(2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1ccc(C)c(SCC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C15H19NO4S/c1-9-3-4-10(2)13(5-9)21-8-14(18)16-7-11(17)6-12(16)15(19)20/h3-5,11-12,17H,6-8H2,1-2H3,(H,19,20)/t11-,12-/m0/s1
InChIKeyVEUFRGZUDCXLNR-RYUDHWBXSA-N
MW309.39 g/mol
LogP1.44
Rot. Bonds4

About (2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 64712321) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID64712321
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1ccc(C)c(SCC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)c1
InChIInChI=1S/C15H19NO4S/c1-9-3-4-10(2)13(5-9)21-8-14(18)16-7-11(17)6-12(16)15(19)20/h3-5,11-12,17H,6-8H2,1-2H3,(H,19,20)/t11-,12-/m0/s1
InChIKeyVEUFRGZUDCXLNR-RYUDHWBXSA-N
XLogP1.44
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 64712321) is (2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid is Cc1ccc(C)c(SCC(=O)N2C[C@@H](O)C[C@H]2C(=O)O)c1.
What is the InChIKey of (2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is VEUFRGZUDCXLNR-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-9-3-4-10(2)13(5-9)21-8-14(18)16-7-11(17)6-12(16)15(19)20/h3-5,11-12,17H,6-8H2,1-2H3,(H,19,20)/t11-,12-/m0/s1.
What are the key properties of (2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64712321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).