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

C17H23NO3S2 — CID 44586760

IUPAC(2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(2-phenylethylsulfanyl)pyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1[C@@H](SCCc2ccccc2)CC[C@H]1C(=O)O
InChIInChI=1S/C17H23NO3S2/c1-12(11-22)16(19)18-14(17(20)21)7-8-15(18)23-10-9-13-5-3-2-4-6-13/h2-6,12,14-15,22H,7-11H2,1H3,(H,20,21)/t12-,14+,15+/m1/s1
InChIKeyQVHZTNDYZCMLFE-SNPRPXQTSA-N
MW353.51 g/mol
LogP2.93
Rot. Bonds7

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

(2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(2-phenylethylsulfanyl)pyrrolidine-2-carboxylic acid (PubChem CID 44586760) has the molecular formula C17H23NO3S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(2-phenylethylsulfanyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(2-phenylethylsulfanyl)pyrrolidine-2-carboxylic acid
PubChem CID44586760
Molecular FormulaC17H23NO3S2
Molecular Weight353.51 g/mol
Exact Mass353.11
IUPAC Name(2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(2-phenylethylsulfanyl)pyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1[C@@H](SCCc2ccccc2)CC[C@H]1C(=O)O
InChIInChI=1S/C17H23NO3S2/c1-12(11-22)16(19)18-14(17(20)21)7-8-15(18)23-10-9-13-5-3-2-4-6-13/h2-6,12,14-15,22H,7-11H2,1H3,(H,20,21)/t12-,14+,15+/m1/s1
InChIKeyQVHZTNDYZCMLFE-SNPRPXQTSA-N
XLogP2.93
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.93
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

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(2-phenylethylsulfanyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(2-phenylethylsulfanyl)pyrrolidine-2-carboxylic acid (CID 44586760) is (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(2-phenylethylsulfanyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(2-phenylethylsulfanyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(2-phenylethylsulfanyl)pyrrolidine-2-carboxylic acid is C[C@H](CS)C(=O)N1[C@@H](SCCc2ccccc2)CC[C@H]1C(=O)O.
What is the InChIKey of (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(2-phenylethylsulfanyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QVHZTNDYZCMLFE-SNPRPXQTSA-N. The full InChI is InChI=1S/C17H23NO3S2/c1-12(11-22)16(19)18-14(17(20)21)7-8-15(18)23-10-9-13-5-3-2-4-6-13/h2-6,12,14-15,22H,7-11H2,1H3,(H,20,21)/t12-,14+,15+/m1/s1.
What are the key properties of (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(2-phenylethylsulfanyl)pyrrolidine-2-carboxylic acid?
(2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(2-phenylethylsulfanyl)pyrrolidine-2-carboxylic acid has a molecular weight of 353.51 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-5-(2-phenylethylsulfanyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 44586760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).