3-[[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]sulfonyl]propanoic acid

C11H20N2O4S — CID 61458858

IUPAC3-[[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]sulfonyl]propanoic acid
SMILESNC1CC[C@@H]2CN(S(=O)(=O)CCC(=O)O)C[C@@H]2C1
InChIInChI=1S/C11H20N2O4S/c12-10-2-1-8-6-13(7-9(8)5-10)18(16,17)4-3-11(14)15/h8-10H,1-7,12H2,(H,14,15)/t8-,9+,10?/m1/s1
InChIKeyMYZDCUFZPOZGIA-ZDGBYWQASA-N
MW276.36 g/mol
LogP-0.15
Rot. Bonds4

About 3-[[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]sulfonyl]propanoic acid

3-[[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]sulfonyl]propanoic acid (PubChem CID 61458858) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is 3-[[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]sulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]sulfonyl]propanoic acid
PubChem CID61458858
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC Name3-[[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]sulfonyl]propanoic acid
SMILESNC1CC[C@@H]2CN(S(=O)(=O)CCC(=O)O)C[C@@H]2C1
InChIInChI=1S/C11H20N2O4S/c12-10-2-1-8-6-13(7-9(8)5-10)18(16,17)4-3-11(14)15/h8-10H,1-7,12H2,(H,14,15)/t8-,9+,10?/m1/s1
InChIKeyMYZDCUFZPOZGIA-ZDGBYWQASA-N
XLogP-0.15
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,7aS)-2-(2-methoxyethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 55014026
(3aR,7aS)-2-(methylsulfonylmethylsulfonyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-amine
CID 82843054
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)butanoic acid
CID 115559214
3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylpropanoic acid
CID 93086343
3-[3-(methylaminomethyl)pyrrolidin-1-yl]sulfonylpropanoic acid
CID 63264239
3-[3-(methoxymethyl)piperidin-1-yl]sulfonylpropanoic acid
CID 106586181
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-methylpentan-1-one
CID 43596073
methyl 3-(3-aminoazetidin-1-yl)sulfonylpropanoate
CID 65244767
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]octan-1-one
CID 43596223
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]decan-1-one
CID 65428472
[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 66477117
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methoxyethanone
CID 61277574

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]sulfonyl]propanoic acid?
The IUPAC name of 3-[[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]sulfonyl]propanoic acid (CID 61458858) is 3-[[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]sulfonyl]propanoic acid.
What is the SMILES notation for 3-[[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]sulfonyl]propanoic acid?
The canonical SMILES for 3-[[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]sulfonyl]propanoic acid is NC1CC[C@@H]2CN(S(=O)(=O)CCC(=O)O)C[C@@H]2C1.
What is the InChIKey of 3-[[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]sulfonyl]propanoic acid?
The InChIKey is MYZDCUFZPOZGIA-ZDGBYWQASA-N. The full InChI is InChI=1S/C11H20N2O4S/c12-10-2-1-8-6-13(7-9(8)5-10)18(16,17)4-3-11(14)15/h8-10H,1-7,12H2,(H,14,15)/t8-,9+,10?/m1/s1.
What are the key properties of 3-[[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]sulfonyl]propanoic acid?
3-[[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]sulfonyl]propanoic acid has a molecular weight of 276.36 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]sulfonyl]propanoic acid is sourced from PubChem (CID 61458858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).