(2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C15H19NO4S2 — CID 14103035

IUPAC(2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C[C@@H](S(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4S2/c1-10(9-21)14(17)16-8-12(7-13(16)15(18)19)22(20)11-5-3-2-4-6-11/h2-6,10,12-13,21H,7-9H2,1H3,(H,18,19)/t10-,12+,13+,22?/m1/s1
InChIKeyBIGCUYGNFKDTJS-DQSQWNBUSA-N
MW341.45 g/mol
LogP1.41
Rot. Bonds5

About (2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 14103035) has the molecular formula C15H19NO4S2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID14103035
Molecular FormulaC15H19NO4S2
Molecular Weight341.45 g/mol
Exact Mass341.08
IUPAC Name(2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C[C@@H](S(=O)c2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4S2/c1-10(9-21)14(17)16-8-12(7-13(16)15(18)19)22(20)11-5-3-2-4-6-11/h2-6,10,12-13,21H,7-9H2,1H3,(H,18,19)/t10-,12+,13+,22?/m1/s1
InChIKeyBIGCUYGNFKDTJS-DQSQWNBUSA-N
XLogP1.41
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 51.41
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,4S)-4-(benzenesulfonyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 14103033
(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
2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 12050239
S-Benzylcaptopril
CID 133645
(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
CID 9949217

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 14103035) is (2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is C[C@H](CS)C(=O)N1C[C@@H](S(=O)c2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BIGCUYGNFKDTJS-DQSQWNBUSA-N. The full InChI is InChI=1S/C15H19NO4S2/c1-10(9-21)14(17)16-8-12(7-13(16)15(18)19)22(20)11-5-3-2-4-6-11/h2-6,10,12-13,21H,7-9H2,1H3,(H,18,19)/t10-,12+,13+,22?/m1/s1.
What are the key properties of (2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 341.45 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(benzenesulfinyl)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14103035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).