(2S)-1-[(2S)-3-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

C15H23NO5S2 — CID 71587630

IUPAC(2S)-1-[(2S)-3-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H23NO5S2/c1-9(7-23-15(21)10(2)8-22-11(3)17)13(18)16-6-4-5-12(16)14(19)20/h9-10,12H,4-8H2,1-3H3,(H,19,20)/t9-,10-,12+/m1/s1
InChIKeyWVMLNLMJPJCSEK-FOGDFJRCSA-N
MW361.49 g/mol
LogP1.87
Rot. Bonds7

About (2S)-1-[(2S)-3-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-3-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71587630) has the molecular formula C15H23NO5S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (2S)-1-[(2S)-3-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-3-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID71587630
Molecular FormulaC15H23NO5S2
Molecular Weight361.49 g/mol
Exact Mass361.10
IUPAC Name(2S)-1-[(2S)-3-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(=O)SC[C@@H](C)C(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C15H23NO5S2/c1-9(7-23-15(21)10(2)8-22-11(3)17)13(18)16-6-4-5-12(16)14(19)20/h9-10,12H,4-8H2,1-3H3,(H,19,20)/t9-,10-,12+/m1/s1
InChIKeyWVMLNLMJPJCSEK-FOGDFJRCSA-N
XLogP1.87
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-1-[(2S)-3-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-3-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid (CID 71587630) is (2S)-1-[(2S)-3-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-3-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-3-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is CC(=O)SC[C@@H](C)C(=O)SC[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-3-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is WVMLNLMJPJCSEK-FOGDFJRCSA-N. The full InChI is InChI=1S/C15H23NO5S2/c1-9(7-23-15(21)10(2)8-22-11(3)17)13(18)16-6-4-5-12(16)14(19)20/h9-10,12H,4-8H2,1-3H3,(H,19,20)/t9-,10-,12+/m1/s1.
What are the key properties of (2S)-1-[(2S)-3-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-3-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 361.49 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3-[(2R)-3-acetylsulfanyl-2-methylpropanoyl]sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71587630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).