2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

C11H13NO6S — CID 117463473

IUPAC2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
SMILESCS(=O)(=O)c1c(C(N)C(=O)O)ccc2c1OCCO2
InChIInChI=1S/C11H13NO6S/c1-19(15,16)10-6(8(12)11(13)14)2-3-7-9(10)18-5-4-17-7/h2-3,8H,4-5,12H2,1H3,(H,13,14)
InChIKeyUIAQBJIRHXSPGL-UHFFFAOYSA-N
MW287.29 g/mol
LogP-0.05
Rot. Bonds3

About 2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid

2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid (PubChem CID 117463473) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid.

Molecular Properties

Compound Name2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
PubChem CID117463473
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
SMILESCS(=O)(=O)c1c(C(N)C(=O)O)ccc2c1OCCO2
InChIInChI=1S/C11H13NO6S/c1-19(15,16)10-6(8(12)11(13)14)2-3-7-9(10)18-5-4-17-7/h2-3,8H,4-5,12H2,1H3,(H,13,14)
InChIKeyUIAQBJIRHXSPGL-UHFFFAOYSA-N
XLogP-0.05
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117322810
3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine
CID 117459764
2-hydroxy-2-(4-methylsulfonyl-1,3-benzodioxol-5-yl)acetic acid
CID 117437922
2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 82395199
1-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine
CID 117431271
2-amino-2-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetic acid
CID 117385401
(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 117359951
2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117396503
3-amino-3-(5-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117426583
2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 4625672
2-amino-2-(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)acetic acid
CID 117385402
3-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117350255

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid?
The IUPAC name of 2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid (CID 117463473) is 2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid.
What is the SMILES notation for 2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid?
The canonical SMILES for 2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid is CS(=O)(=O)c1c(C(N)C(=O)O)ccc2c1OCCO2.
What is the InChIKey of 2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid?
The InChIKey is UIAQBJIRHXSPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-19(15,16)10-6(8(12)11(13)14)2-3-7-9(10)18-5-4-17-7/h2-3,8H,4-5,12H2,1H3,(H,13,14).
What are the key properties of 2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid?
2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid has a molecular weight of 287.29 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid is sourced from PubChem (CID 117463473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).