(2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid

C15H19NO4S — CID 79000297

IUPAC(2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1C(=O)CCCSc1ccccc1
InChIInChI=1S/C15H19NO4S/c17-11-9-13(15(19)20)16(10-11)14(18)7-4-8-21-12-5-2-1-3-6-12/h1-3,5-6,11,13,17H,4,7-10H2,(H,19,20)/t11-,13-/m1/s1
InChIKeyHGLOSTNRFPPXOR-DGCLKSJQSA-N
MW309.39 g/mol
LogP1.61
Rot. Bonds6

About (2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid

(2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 79000297) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID79000297
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1C(=O)CCCSc1ccccc1
InChIInChI=1S/C15H19NO4S/c17-11-9-13(15(19)20)16(10-11)14(18)7-4-8-21-12-5-2-1-3-6-12/h1-3,5-6,11,13,17H,4,7-10H2,(H,19,20)/t11-,13-/m1/s1
InChIKeyHGLOSTNRFPPXOR-DGCLKSJQSA-N
XLogP1.61
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 64714756
(2S,4S)-1-[3-(4-chlorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714567
(2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841630
1-[(3S)-3-hydroxypyrrolidin-1-yl]-4-phenylsulfanylbutan-1-one
CID 79029544
(2S,4S)-4-hydroxy-1-(2-pyridin-4-ylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 64714414
4-hydroxy-1-(2-phenoxyacetyl)pyrrolidine-2-carboxylic acid
CID 43184306
(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712988
(2S,4R)-4-hydroxy-1-[3-(2-oxo-1-pyridinyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 63842998
1-hexadecanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 3925551
(2S)-4-hydroxy-1-icosanoylpyrrolidine-2-carboxylic acid
CID 57258190
1-docosanoyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 78122778
(2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712652

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid (CID 79000297) is (2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1C[C@@H](O)CN1C(=O)CCCSc1ccccc1.
What is the InChIKey of (2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is HGLOSTNRFPPXOR-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H19NO4S/c17-11-9-13(15(19)20)16(10-11)14(18)7-4-8-21-12-5-2-1-3-6-12/h1-3,5-6,11,13,17H,4,7-10H2,(H,19,20)/t11-,13-/m1/s1.
What are the key properties of (2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid?
(2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).