(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid

C19H20F3NO6S — CID 22811882

IUPAC(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C19H20F3NO6S/c1-10(9-30-11(2)24)16(25)23-8-14(7-15(23)17(26)27)29-18(28)12-4-3-5-13(6-12)19(20,21)22/h3-6,10,14-15H,7-9H2,1-2H3,(H,26,27)/t10?,14-,15-/m0/s1
InChIKeyGKQWSUSADOEXIV-YSYSQYOCSA-N
MW447.43 g/mol
LogP2.83
Rot. Bonds6

About (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid

(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid (PubChem CID 22811882) has the molecular formula C19H20F3NO6S and a molecular weight of 447.43 g/mol. Its IUPAC name is (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid
PubChem CID22811882
Molecular FormulaC19H20F3NO6S
Molecular Weight447.43 g/mol
Exact Mass447.10
IUPAC Name(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1C[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C19H20F3NO6S/c1-10(9-30-11(2)24)16(25)23-8-14(7-15(23)17(26)27)29-18(28)12-4-3-5-13(6-12)19(20,21)22/h3-6,10,14-15H,7-9H2,1-2H3,(H,26,27)/t10?,14-,15-/m0/s1
InChIKeyGKQWSUSADOEXIV-YSYSQYOCSA-N
XLogP2.83
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid (CID 22811882) is (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid is CC(=O)SCC(C)C(=O)N1C[C@@H](OC(=O)c2cccc(C(F)(F)F)c2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid?
The InChIKey is GKQWSUSADOEXIV-YSYSQYOCSA-N. The full InChI is InChI=1S/C19H20F3NO6S/c1-10(9-30-11(2)24)16(25)23-8-14(7-15(23)17(26)27)29-18(28)12-4-3-5-13(6-12)19(20,21)22/h3-6,10,14-15H,7-9H2,1-2H3,(H,26,27)/t10?,14-,15-/m0/s1.
What are the key properties of (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid?
(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 447.43 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-[3-(trifluoromethyl)benzoyl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22811882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).