2-[[7-(1-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid

C19H18N2O9S2 — CID 3427057

IUPAC2-[[7-(1-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)C(=O)O)ccc1-2)C(=O)O
InChIInChI=1S/C19H18N2O9S2/c1-9(18(23)24)20-31(27,28)11-3-5-13-14-6-4-12(8-16(14)17(22)15(13)7-11)32(29,30)21-10(2)19(25)26/h3-10,20-21H,1-2H3,(H,23,24)(H,25,26)
InChIKeyYNKMTXLPOZEIES-UHFFFAOYSA-N
MW482.49 g/mol
LogP0.40
Rot. Bonds8

About 2-[[7-(1-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid

2-[[7-(1-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid (PubChem CID 3427057) has the molecular formula C19H18N2O9S2 and a molecular weight of 482.49 g/mol. Its IUPAC name is 2-[[7-(1-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[[7-(1-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid
PubChem CID3427057
Molecular FormulaC19H18N2O9S2
Molecular Weight482.49 g/mol
Exact Mass482.05
IUPAC Name2-[[7-(1-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid
SMILESCC(NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)C(=O)O)ccc1-2)C(=O)O
InChIInChI=1S/C19H18N2O9S2/c1-9(18(23)24)20-31(27,28)11-3-5-13-14-6-4-12(8-16(14)17(22)15(13)7-11)32(29,30)21-10(2)19(25)26/h3-10,20-21H,1-2H3,(H,23,24)(H,25,26)
InChIKeyYNKMTXLPOZEIES-UHFFFAOYSA-N
XLogP0.40
TPSA184.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(1-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid?
The IUPAC name of 2-[[7-(1-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid (CID 3427057) is 2-[[7-(1-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[[7-(1-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid?
The canonical SMILES for 2-[[7-(1-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid is CC(NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)NC(C)C(=O)O)ccc1-2)C(=O)O.
What is the InChIKey of 2-[[7-(1-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid?
The InChIKey is YNKMTXLPOZEIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O9S2/c1-9(18(23)24)20-31(27,28)11-3-5-13-14-6-4-12(8-16(14)17(22)15(13)7-11)32(29,30)21-10(2)19(25)26/h3-10,20-21H,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[7-(1-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid?
2-[[7-(1-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid has a molecular weight of 482.49 g/mol, XLogP of 0.40, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(1-carboxyethylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 3427057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).