(2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

C15H18FNO3S2 — CID 12849492

IUPAC(2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@@H](Sc2ccc(F)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H18FNO3S2/c1-9(8-21)14(18)17-7-12(6-13(17)15(19)20)22-11-4-2-10(16)3-5-11/h2-5,9,12-13,21H,6-8H2,1H3,(H,19,20)/t9?,12-,13-/m0/s1
InChIKeyJBVRLJJFXVLVPI-AXRFISIWSA-N
MW343.45 g/mol
LogP2.54
Rot. Bonds5

About (2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 12849492) has the molecular formula C15H18FNO3S2 and a molecular weight of 343.45 g/mol. Its IUPAC name is (2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID12849492
Molecular FormulaC15H18FNO3S2
Molecular Weight343.45 g/mol
Exact Mass343.07
IUPAC Name(2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@@H](Sc2ccc(F)cc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H18FNO3S2/c1-9(8-21)14(18)17-7-12(6-13(17)15(19)20)22-11-4-2-10(16)3-5-11/h2-5,9,12-13,21H,6-8H2,1H3,(H,19,20)/t9?,12-,13-/m0/s1
InChIKeyJBVRLJJFXVLVPI-AXRFISIWSA-N
XLogP2.54
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Zofenoprilat
CID 3034048
(2S,5S)-1-((S)-3-mercapto-2-methylpropanoyl)-5-(phenethylthio)pyrrolidine-2-carboxylic acid
CID 44586760
(2S,5S)-1-((S)-3-mercapto-2-methylpropanoyl)-5-(3-phenylpropylthio)pyrrolidine-2-carboxylic acid
CID 44586761
(2S,5S)-1-((S)-3-Mercapto-2-methyl-propionyl)-5-(3-methyl-benzylsulfanyl)-pyrrolidine-2-carboxylic acid
CID 44586820
(2S,4S)-4-(benzenesulfonyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 14103033
(2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 14103035
(2S,4S)-4-(4-chlorophenyl)sulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 44270497
(2S,4S)-4-(4-fluorophenyl)sulfanyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 44270587
(2S,5S)-5-(benzylthio)-1-((S)-3-mercapto-2-methylpropanoyl)pyrrolidine-2-carboxylic acid
CID 44586759
(2S,5S)-5-(4-(methylthio)benzylthio)-1-((S)-3-mercapto-2-methylpropanoyl)pyrrolidine-2-carboxylic acid
CID 44586857
Zofenoprilat arginine
CID 11954366
S-Benzylcaptopril
CID 133645

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 12849492) is (2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is CC(CS)C(=O)N1C[C@@H](Sc2ccc(F)cc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JBVRLJJFXVLVPI-AXRFISIWSA-N. The full InChI is InChI=1S/C15H18FNO3S2/c1-9(8-21)14(18)17-7-12(6-13(17)15(19)20)22-11-4-2-10(16)3-5-11/h2-5,9,12-13,21H,6-8H2,1H3,(H,19,20)/t9?,12-,13-/m0/s1.
What are the key properties of (2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 343.45 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-fluorophenyl)sulfanyl-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12849492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).