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

C13H21NO3S — CID 13069273

IUPAC(2S,3aS,7aS)-1-(2-methyl-3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(CS)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C13H21NO3S/c1-8(7-18)12(15)14-10-5-3-2-4-9(10)6-11(14)13(16)17/h8-11,18H,2-7H2,1H3,(H,16,17)/t8?,9-,10-,11-/m0/s1
InChIKeyONOCQFIXOZOPIL-KQFSYOIOSA-N
MW271.38 g/mol
LogP1.80
Rot. Bonds3

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

(2S,3aS,7aS)-1-(2-methyl-3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 13069273) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-(2-methyl-3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-(2-methyl-3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID13069273
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name(2S,3aS,7aS)-1-(2-methyl-3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(CS)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C13H21NO3S/c1-8(7-18)12(15)14-10-5-3-2-4-9(10)6-11(14)13(16)17/h8-11,18H,2-7H2,1H3,(H,16,17)/t8?,9-,10-,11-/m0/s1
InChIKeyONOCQFIXOZOPIL-KQFSYOIOSA-N
XLogP1.80
TPSA57.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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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
(R,R+S,S) 1-(3-Acetylsulfanyl-2-methyl-propionyl)-octahydro-indole-2-carboxylic acid
CID 13069270
2-(3-Mercapto-2-methyl-propionyl)-octahydro-isoindole-1-carboxylic acid
CID 13388641
(2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10086124
1-[(2S,3S)-3-methyl-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]pentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 56671688
2-(3-Acetylsulfanyl-propionyl)-octahydro-isoindole-1-carboxylic acid
CID 13388638
1-(2-Mercapto-cyclohexanecarbonyl)-pyrrolidine-2-carboxylic acid
CID 44354688
(2S,3aS,7aS)-1-methyl-octahydro-1H-indole-2-carboxylic acid
CID 9815859
(2S,3aS,7aS)-1-(tert-Butoxycarbonyl)octahydro-1H-indole-2-carboxylic acid
CID 2755991
1-(tert-Butoxycarbonyl)octahydro-1H-indole-2-carboxylic acid
CID 4712510
N-methyl octahydroindole-2-carboxylic acid
CID 11401162

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-(2-methyl-3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-(2-methyl-3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 13069273) is (2S,3aS,7aS)-1-(2-methyl-3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-(2-methyl-3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-(2-methyl-3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(CS)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (2S,3aS,7aS)-1-(2-methyl-3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is ONOCQFIXOZOPIL-KQFSYOIOSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-8(7-18)12(15)14-10-5-3-2-4-9(10)6-11(14)13(16)17/h8-11,18H,2-7H2,1H3,(H,16,17)/t8?,9-,10-,11-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-(2-methyl-3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-(2-methyl-3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 271.38 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-(2-methyl-3-sulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 13069273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).