(2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid

C18H23NO4S — CID 12805608

IUPAC(2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1C[C@@H](Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H23NO4S/c1-12(11-24-13(2)20)17(21)19-10-15(9-16(19)18(22)23)8-14-6-4-3-5-7-14/h3-7,12,15-16H,8-11H2,1-2H3,(H,22,23)/t12-,15+,16+/m1/s1
InChIKeyOGZNUXCSEUPSEV-KCXAZCMYSA-N
MW349.45 g/mol
LogP2.45
Rot. Bonds6

About (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid (PubChem CID 12805608) has the molecular formula C18H23NO4S and a molecular weight of 349.45 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid
PubChem CID12805608
Molecular FormulaC18H23NO4S
Molecular Weight349.45 g/mol
Exact Mass349.13
IUPAC Name(2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)N1C[C@@H](Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H23NO4S/c1-12(11-24-13(2)20)17(21)19-10-15(9-16(19)18(22)23)8-14-6-4-3-5-7-14/h3-7,12,15-16H,8-11H2,1-2H3,(H,22,23)/t12-,15+,16+/m1/s1
InChIKeyOGZNUXCSEUPSEV-KCXAZCMYSA-N
XLogP2.45
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid (CID 12805608) is (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid is CC(=O)SC[C@@H](C)C(=O)N1C[C@@H](Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid?
The InChIKey is OGZNUXCSEUPSEV-KCXAZCMYSA-N. The full InChI is InChI=1S/C18H23NO4S/c1-12(11-24-13(2)20)17(21)19-10-15(9-16(19)18(22)23)8-14-6-4-3-5-7-14/h3-7,12,15-16H,8-11H2,1-2H3,(H,22,23)/t12-,15+,16+/m1/s1.
What are the key properties of (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid has a molecular weight of 349.45 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]-4-benzylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12805608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).