(2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid

C14H17NO4S — CID 64714756

IUPAC(2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)CCSc1ccccc1
InChIInChI=1S/C14H17NO4S/c16-10-8-12(14(18)19)15(9-10)13(17)6-7-20-11-4-2-1-3-5-11/h1-5,10,12,16H,6-9H2,(H,18,19)/t10-,12-/m0/s1
InChIKeyMSFGAORWMHJJGU-JQWIXIFHSA-N
MW295.36 g/mol
LogP1.22
Rot. Bonds5

About (2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 64714756) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID64714756
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Name(2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)CCSc1ccccc1
InChIInChI=1S/C14H17NO4S/c16-10-8-12(14(18)19)15(9-10)13(17)6-7-20-11-4-2-1-3-5-11/h1-5,10,12,16H,6-9H2,(H,18,19)/t10-,12-/m0/s1
InChIKeyMSFGAORWMHJJGU-JQWIXIFHSA-N
XLogP1.22
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 79000297
(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
(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
(4R)-3-(3-phenylsulfanylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143162
(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
(2S,4S)-1-[2-(3,4-difluorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712652
1-[3-(furan-2-yl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43209855
1-[3-(4-fluorophenoxy)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 43356850

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 64714756) is (2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)CCSc1ccccc1.
What is the InChIKey of (2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is MSFGAORWMHJJGU-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H17NO4S/c16-10-8-12(14(18)19)15(9-10)13(17)6-7-20-11-4-2-1-3-5-11/h1-5,10,12,16H,6-9H2,(H,18,19)/t10-,12-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).