(2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid

C9H15NO4S2 — CID 54446470

IUPAC(2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)C(CS)CS
InChIInChI=1S/C9H15NO4S2/c11-6-1-7(9(13)14)10(2-6)8(12)5(3-15)4-16/h5-7,11,15-16H,1-4H2,(H,13,14)/t6?,7-/m0/s1
InChIKeyWRWFETNZRULPRG-MLWJPKLSSA-N
MW265.36 g/mol
LogP-0.49
Rot. Bonds4

About (2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid

(2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54446470) has the molecular formula C9H15NO4S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54446470
Molecular FormulaC9H15NO4S2
Molecular Weight265.36 g/mol
Exact Mass265.04
IUPAC Name(2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)C(CS)CS
InChIInChI=1S/C9H15NO4S2/c11-6-1-7(9(13)14)10(2-6)8(12)5(3-15)4-16/h5-7,11,15-16H,1-4H2,(H,13,14)/t6?,7-/m0/s1
InChIKeyWRWFETNZRULPRG-MLWJPKLSSA-N
XLogP-0.49
TPSA77.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-dicyclopropylacetyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 112744938
(2R,4S)-1-carbamoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 2374396
(2S,4R)-1-(4-carboxy-2-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 70609607
(2S,4R)-1-(2-amino-4-carboxybutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 64890910
(2R,4S)-4-methoxy-1-[2-(sulfanylmethyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 22819396
(2S,4R)-1-[(2R)-2-amino-3-methyl-3-sulfanylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 175987353
1-[(2S)-2-amino-4-methylpentanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158430
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158610
(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113353486
1-[(2R)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103929460
(2S,4R)-1-(2-amino-3-methoxypropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 81088680
(2S,4R)-1-(3-amino-2-methoxypropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 106112905

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid (CID 54446470) is (2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(O)CN1C(=O)C(CS)CS.
What is the InChIKey of (2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WRWFETNZRULPRG-MLWJPKLSSA-N. The full InChI is InChI=1S/C9H15NO4S2/c11-6-1-7(9(13)14)10(2-6)8(12)5(3-15)4-16/h5-7,11,15-16H,1-4H2,(H,13,14)/t6?,7-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 265.36 g/mol, XLogP of -0.49, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-[3-sulfanyl-2-(sulfanylmethyl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54446470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).