(2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid

C11H13NO6S — CID 120660272

IUPAC(2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid
SMILESCc1cc2c(cc1S(=O)(=O)N[C@@H](C)C(=O)O)OCO2
InChIInChI=1S/C11H13NO6S/c1-6-3-8-9(18-5-17-8)4-10(6)19(15,16)12-7(2)11(13)14/h3-4,7,12H,5H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyMPCIASTYYIFXIR-ZETCQYMHSA-N
MW287.29 g/mol
LogP0.48
Rot. Bonds4

About (2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid

(2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid (PubChem CID 120660272) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is (2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid
PubChem CID120660272
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name(2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid
SMILESCc1cc2c(cc1S(=O)(=O)N[C@@H](C)C(=O)O)OCO2
InChIInChI=1S/C11H13NO6S/c1-6-3-8-9(18-5-17-8)4-10(6)19(15,16)12-7(2)11(13)14/h3-4,7,12H,5H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyMPCIASTYYIFXIR-ZETCQYMHSA-N
XLogP0.48
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid (CID 120660272) is (2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid is Cc1cc2c(cc1S(=O)(=O)N[C@@H](C)C(=O)O)OCO2.
What is the InChIKey of (2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid?
The InChIKey is MPCIASTYYIFXIR-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13NO6S/c1-6-3-8-9(18-5-17-8)4-10(6)19(15,16)12-7(2)11(13)14/h3-4,7,12H,5H2,1-2H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid?
(2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid has a molecular weight of 287.29 g/mol, XLogP of 0.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-methyl-1,3-benzodioxol-5-yl)sulfonylamino]propanoic acid is sourced from PubChem (CID 120660272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).