(2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H21NO4S — CID 13069265

IUPAC(2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(=O)SCCC(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H21NO4S/c1-9(16)20-7-6-13(17)15-11-5-3-2-4-10(11)8-12(15)14(18)19/h10-12H,2-8H2,1H3,(H,18,19)/t10-,11-,12-/m1/s1
InChIKeyOTDMGYOSNTZOEM-IJLUTSLNSA-N
MW299.39 g/mol
LogP1.90
Rot. Bonds4

About (2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 13069265) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is (2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID13069265
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name(2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(=O)SCCC(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21
InChIInChI=1S/C14H21NO4S/c1-9(16)20-7-6-13(17)15-11-5-3-2-4-10(11)8-12(15)14(18)19/h10-12H,2-8H2,1H3,(H,18,19)/t10-,11-,12-/m1/s1
InChIKeyOTDMGYOSNTZOEM-IJLUTSLNSA-N
XLogP1.90
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833787
1-(4-ethoxybutanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 78980275
1-(3,3-dimethylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71165580
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
1-(3-cyclopentylsulfonylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136913
1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169184
1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169264
(2S,3aR,7aR)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833727
(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124671670
(2S,3aR,7aR)-1-[(2R)-2-methylsulfanylpropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152799
(2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152752
(2S,3aS,7aS)-1-oxalo-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124734197

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 13069265) is (2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(=O)SCCC(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21.
What is the InChIKey of (2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is OTDMGYOSNTZOEM-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-9(16)20-7-6-13(17)15-11-5-3-2-4-10(11)8-12(15)14(18)19/h10-12H,2-8H2,1H3,(H,18,19)/t10-,11-,12-/m1/s1.
What are the key properties of (2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 299.39 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 13069265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).