(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid

C18H23NO4S — CID 88746257

IUPAC(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)SCCC(=O)N1C[C@@H](CCc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H23NO4S/c1-13(20)24-10-9-17(21)19-12-15(11-16(19)18(22)23)8-7-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3,(H,22,23)/t15-,16-/m0/s1
InChIKeyWANFMNNWMKTWJO-HOTGVXAUSA-N
MW349.45 g/mol
LogP2.59
Rot. Bonds7

About (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid

(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid (PubChem CID 88746257) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid
PubChem CID88746257
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid
SMILESCC(=O)SCCC(=O)N1C[C@@H](CCc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H23NO4S/c1-13(20)24-10-9-17(21)19-12-15(11-16(19)18(22)23)8-7-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3,(H,22,23)/t15-,16-/m0/s1
InChIKeyWANFMNNWMKTWJO-HOTGVXAUSA-N
XLogP2.59
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(3-phenylpropyl)pyrrolidine-2-carboxylic acid
CID 88746758
(2S,5S)-1-(3-acetylsulfanylpropanoyl)piperidine-2,5-dicarboxylic acid
CID 21149852
(2S,4S)-4-hydroxy-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 64714756
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
(2S)-1-(3-acetylsulfanylpropanoyl)-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 13336748
methyl 4-hydroxy-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 115970990
(2S,4S)-1-(4-acetylsulfanylbutanoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 54469246
(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54508077
(2R,4R)-4-hydroxy-1-(4-phenylsulfanylbutanoyl)pyrrolidine-2-carboxylic acid
CID 79000297
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
methyl (2S,4S)-4-chloro-1-(3-phenylpropanoyl)pyrrolidine-2-carboxylate
CID 70092662
4-hydroxy-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 43356906

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid (CID 88746257) is (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid is CC(=O)SCCC(=O)N1C[C@@H](CCc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WANFMNNWMKTWJO-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-13(20)24-10-9-17(21)19-12-15(11-16(19)18(22)23)8-7-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3,(H,22,23)/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 349.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(3-acetylsulfanylpropanoyl)-4-(2-phenylethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 88746257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).