(2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C15H25NO5S — CID 129467252

IUPAC(2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)CS(=O)(=O)CC(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C15H25NO5S/c1-10(2)8-22(20,21)9-14(17)16-12-6-4-3-5-11(12)7-13(16)15(18)19/h10-13H,3-9H2,1-2H3,(H,18,19)/t11-,12-,13+/m1/s1
InChIKeyYKDZJAZZYPEQDZ-UPJWGTAASA-N
MW331.43 g/mol
LogP1.30
Rot. Bonds5

About (2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 129467252) has the molecular formula C15H25NO5S and a molecular weight of 331.43 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID129467252
Molecular FormulaC15H25NO5S
Molecular Weight331.43 g/mol
Exact Mass331.15
IUPAC Name(2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)CS(=O)(=O)CC(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O
InChIInChI=1S/C15H25NO5S/c1-10(2)8-22(20,21)9-14(17)16-12-6-4-3-5-11(12)7-13(16)15(18)19/h10-13H,3-9H2,1-2H3,(H,18,19)/t11-,12-,13+/m1/s1
InChIKeyYKDZJAZZYPEQDZ-UPJWGTAASA-N
XLogP1.30
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152900
(2S,3aS,7aR)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132369
(2S,3aS,7aS)-1-[2-(3-phenylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125132368
1-(2-methylpropylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186463
1-(3-cyclopentylsulfonylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136913
(2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13146116
1-(3,3-dimethylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71165580
1-(3-methylbutylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61184043
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
1-(3-cyclopentyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168991
(2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13069265
(2S,3aR,7aR)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833727

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 129467252) is (2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(C)CS(=O)(=O)CC(=O)N1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O.
What is the InChIKey of (2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is YKDZJAZZYPEQDZ-UPJWGTAASA-N. The full InChI is InChI=1S/C15H25NO5S/c1-10(2)8-22(20,21)9-14(17)16-12-6-4-3-5-11(12)7-13(16)15(18)19/h10-13H,3-9H2,1-2H3,(H,18,19)/t11-,12-,13+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 331.43 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[2-(2-methylpropylsulfonyl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 129467252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).