(2S,5S)-5-[(2-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C17H23NO3S2 — CID 44586856

IUPAC(2S,5S)-5-[(2-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1CS[C@H]1CC[C@@H](C(=O)O)N1C(=O)[C@H](C)CS
InChIInChI=1S/C17H23NO3S2/c1-11-5-3-4-6-13(11)10-23-15-8-7-14(17(20)21)18(15)16(19)12(2)9-22/h3-6,12,14-15,22H,7-10H2,1-2H3,(H,20,21)/t12-,14+,15+/m1/s1
InChIKeyVIXKOXBBQAKSPP-SNPRPXQTSA-N
MW353.51 g/mol
LogP3.20
Rot. Bonds6

About (2S,5S)-5-[(2-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2S,5S)-5-[(2-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 44586856) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (2S,5S)-5-[(2-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-[(2-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID44586856
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC Name(2S,5S)-5-[(2-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccccc1CS[C@H]1CC[C@@H](C(=O)O)N1C(=O)[C@H](C)CS
InChIInChI=1S/C17H23NO3S2/c1-11-5-3-4-6-13(11)10-23-15-8-7-14(17(20)21)18(15)16(19)12(2)9-22/h3-6,12,14-15,22H,7-10H2,1-2H3,(H,20,21)/t12-,14+,15+/m1/s1
InChIKeyVIXKOXBBQAKSPP-SNPRPXQTSA-N
XLogP3.20
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.20
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
7-[2-[Hydroxy(4-phenylbutyl)phosphoryl]acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 13136851
(S)-7-[[Hydroxy(4-phenylbutyl)phosphinyl)acetyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CID 13136852
(2S,4S)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
CID 14103088
(2S,4R)-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]-4-methylsulfanylpyrrolidine-2-carboxylic acid
CID 14103089
(2S,4R)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-phenylpyrrolidine-2-carboxylic acid
CID 12805601
(2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid
CID 12805608
(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-naphthalen-2-ylsulfanylpyrrolidine-2-carboxylic acid
CID 12849507
1-(2-Benzyl-4-mercapto-5-phenyl-pentanoyl)-pyrrolidine-2-carboxylic acid
CID 44298355

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[(2-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-[(2-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 44586856) is (2S,5S)-5-[(2-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-[(2-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-[(2-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is Cc1ccccc1CS[C@H]1CC[C@@H](C(=O)O)N1C(=O)[C@H](C)CS.
What is the InChIKey of (2S,5S)-5-[(2-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VIXKOXBBQAKSPP-SNPRPXQTSA-N. The full InChI is InChI=1S/C17H23NO3S2/c1-11-5-3-4-6-13(11)10-23-15-8-7-14(17(20)21)18(15)16(19)12(2)9-22/h3-6,12,14-15,22H,7-10H2,1-2H3,(H,20,21)/t12-,14+,15+/m1/s1.
What are the key properties of (2S,5S)-5-[(2-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S,5S)-5-[(2-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 353.51 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[(2-methylphenyl)methylsulfanyl]-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 44586856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).