(2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid

C15H19NO3S — CID 53215796

IUPAC(2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCSCc1ccccc1
InChIInChI=1S/C15H19NO3S/c17-14(16-9-4-7-13(16)15(18)19)8-10-20-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,18,19)/t13-/m0/s1
InChIKeyBRLHVZOROADGBY-ZDUSSCGKSA-N
MW293.39 g/mol
LogP2.39
Rot. Bonds6

About (2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 53215796) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID53215796
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)CCSCc1ccccc1
InChIInChI=1S/C15H19NO3S/c17-14(16-9-4-7-13(16)15(18)19)8-10-20-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,18,19)/t13-/m0/s1
InChIKeyBRLHVZOROADGBY-ZDUSSCGKSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 53215796) is (2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)CCSCc1ccccc1.
What is the InChIKey of (2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BRLHVZOROADGBY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO3S/c17-14(16-9-4-7-13(16)15(18)19)8-10-20-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,18,19)/t13-/m0/s1.
What are the key properties of (2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 293.39 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-benzylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53215796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).