(2S,3aS,7aS)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C20H25NO4S — CID 13069279

IUPAC(2S,3aS,7aS)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(CSC(=O)c1ccccc1)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H25NO4S/c1-13(12-26-20(25)14-7-3-2-4-8-14)18(22)21-16-10-6-5-9-15(16)11-17(21)19(23)24/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3,(H,23,24)/t13?,15-,16-,17-/m0/s1
InChIKeyXPHRQXQATAKGTE-TXJLAWCJSA-N
MW375.49 g/mol
LogP3.44
Rot. Bonds5

About (2S,3aS,7aS)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 13069279) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID13069279
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Name(2S,3aS,7aS)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(CSC(=O)c1ccccc1)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H25NO4S/c1-13(12-26-20(25)14-7-3-2-4-8-14)18(22)21-16-10-6-5-9-15(16)11-17(21)19(23)24/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3,(H,23,24)/t13?,15-,16-,17-/m0/s1
InChIKeyXPHRQXQATAKGTE-TXJLAWCJSA-N
XLogP3.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.44
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,3aS,7aS)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 13069279) is (2S,3aS,7aS)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(CSC(=O)c1ccccc1)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (2S,3aS,7aS)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is XPHRQXQATAKGTE-TXJLAWCJSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-13(12-26-20(25)14-7-3-2-4-8-14)18(22)21-16-10-6-5-9-15(16)11-17(21)19(23)24/h2-4,7-8,13,15-17H,5-6,9-12H2,1H3,(H,23,24)/t13?,15-,16-,17-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 375.49 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-(3-benzoylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 13069279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).