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

C15H23NO4S — CID 13069270

IUPAC(2S,3aS,7aS)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H23NO4S/c1-9(8-21-10(2)17)14(18)16-12-6-4-3-5-11(12)7-13(16)15(19)20/h9,11-13H,3-8H2,1-2H3,(H,19,20)/t9?,11-,12-,13-/m0/s1
InChIKeyMVSLAIDPVNAJAA-IPAOXHAUSA-N
MW313.42 g/mol
LogP2.15
Rot. Bonds4

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

(2S,3aS,7aS)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 13069270) has the molecular formula C15H23NO4S and a molecular weight of 313.42 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID13069270
Molecular FormulaC15H23NO4S
Molecular Weight313.42 g/mol
Exact Mass313.13
IUPAC Name(2S,3aS,7aS)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(=O)SCC(C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C15H23NO4S/c1-9(8-21-10(2)17)14(18)16-12-6-4-3-5-11(12)7-13(16)15(19)20/h9,11-13H,3-8H2,1-2H3,(H,19,20)/t9?,11-,12-,13-/m0/s1
InChIKeyMVSLAIDPVNAJAA-IPAOXHAUSA-N
XLogP2.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3aS,7aS)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

1-(3-Mercapto-propionyl)-octahydro-indole-2-carboxylic acid
CID 13069261
1-(3-Acetylsulfanyl-propionyl)-octahydro-indole-2-carboxylic acid
CID 13069264
(S,S)1-(3-Mercapto-2-methyl-propionyl)-octahydro-indole-2-carboxylic acid
CID 13069273
2-(3-Mercapto-2-methyl-propionyl)-octahydro-isoindole-1-carboxylic acid
CID 13388641
2-(3-Acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid;chloroform
CID 56659094
2-(3-Acetylsulfanyl-propionyl)-octahydro-isoindole-1-carboxylic acid
CID 13388638
2-(3-Sulfanylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
CID 13388640
2-(3-acetylsulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid
CID 13388645
2-(3-acetylsulfanyl-2-methylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid
CID 13388647
2-(2-methyl-3-sulfanylpropanoyl)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-isoindole-1-carboxylic acid
CID 13388648
2-(3-Acetylsulfanyl-2-methylpropanoyl)-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
CID 20405957
(2S,3aS,7aS)-1-Acetyloctahydro-1H-indole-2-carboxylic acid
CID 57936651

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 13069270) is (2S,3aS,7aS)-1-(3-acetylsulfanyl-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-acetylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(=O)SCC(C)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-acetylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is MVSLAIDPVNAJAA-IPAOXHAUSA-N. The full InChI is InChI=1S/C15H23NO4S/c1-9(8-21-10(2)17)14(18)16-12-6-4-3-5-11(12)7-13(16)15(19)20/h9,11-13H,3-8H2,1-2H3,(H,19,20)/t9?,11-,12-,13-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-(3-acetylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 313.42 g/mol, XLogP of 2.15, 4 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-acetylsulfanyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 13069270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).