(2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

C15H19NO4S — CID 88747419

IUPAC(2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1CC(c2ccccc2O)C[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4S/c1-9(8-21)14(18)16-7-10(6-12(16)15(19)20)11-4-2-3-5-13(11)17/h2-5,9-10,12,17,21H,6-8H2,1H3,(H,19,20)/t9?,10?,12-/m0/s1
InChIKeyQWEXBVYOGQEBEU-CBINBANVSA-N
MW309.39 g/mol
LogP1.73
Rot. Bonds4

About (2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

(2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 88747419) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID88747419
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1CC(c2ccccc2O)C[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4S/c1-9(8-21)14(18)16-7-10(6-12(16)15(19)20)11-4-2-3-5-13(11)17/h2-5,9-10,12,17,21H,6-8H2,1H3,(H,19,20)/t9?,10?,12-/m0/s1
InChIKeyQWEXBVYOGQEBEU-CBINBANVSA-N
XLogP1.73
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylpyrrolidine-2-carboxylic acid
CID 88746785
(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid
CID 14036345
(2S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-naphthalen-1-ylpyrrolidine-2-carboxylic acid
CID 88747241
(2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 14036337
(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 88747234
(2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10086124
(2S,4R)-4-(2-methylphenyl)pyrrolidine-1,2-dicarboxylic acid
CID 170165254
(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 46783274
(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 54259808
4-methoxy-1-(2-methyl-5-phenylpentanoyl)pyrrolidine-2-carboxylic acid
CID 120534377
(2S,4R)-4-benzamido-1-[3-[[3-[(2S,4R)-4-benzamido-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]disulfanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 18596069
(4R)-3-[(5S)-6-[(4R)-4-carboxy-1,3-thiazolidin-3-yl]-5-methyl-6-oxo-2,3-bis(sulfanyl)hexanoyl]-2-(2-hydroxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 88737707

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 88747419) is (2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is CC(CS)C(=O)N1CC(c2ccccc2O)C[C@H]1C(=O)O.
What is the InChIKey of (2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QWEXBVYOGQEBEU-CBINBANVSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-9(8-21)14(18)16-7-10(6-12(16)15(19)20)11-4-2-3-5-13(11)17/h2-5,9-10,12,17,21H,6-8H2,1H3,(H,19,20)/t9?,10?,12-/m0/s1.
What are the key properties of (2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88747419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).