3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid

C7H14F2N2O5S — CID 106168664

IUPAC3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C7H14F2N2O5S/c1-11(3-2-6(13)14)17(15,16)10-4-7(8,9)5-12/h10,12H,2-5H2,1H3,(H,13,14)
InChIKeyPIDLJQMUMGLTEZ-UHFFFAOYSA-N
MW276.26 g/mol
LogP-1.15
Rot. Bonds8

About 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid

3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid (PubChem CID 106168664) has the molecular formula C7H14F2N2O5S and a molecular weight of 276.26 g/mol. Its IUPAC name is 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid
PubChem CID106168664
Molecular FormulaC7H14F2N2O5S
Molecular Weight276.26 g/mol
Exact Mass276.06
IUPAC Name3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)NCC(F)(F)CO
InChIInChI=1S/C7H14F2N2O5S/c1-11(3-2-6(13)14)17(15,16)10-4-7(8,9)5-12/h10,12H,2-5H2,1H3,(H,13,14)
InChIKeyPIDLJQMUMGLTEZ-UHFFFAOYSA-N
XLogP-1.15
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 5-1.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-[methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoate
CID 65684304
3-[Methyl(2,2,2-trifluoroethylsulfamoyl)amino]propanoic acid
CID 65684305
3-[[2-Hydroxyethyl(2,2,2-trifluoroethyl)sulfamoyl]-methylamino]propanoic acid
CID 65684374
3-[Methyl(3,3,3-trifluoropropylsulfamoyl)amino]propanoic acid
CID 65685000
3-[Methyl-[2-(2,2,2-trifluoroethoxy)ethylsulfamoyl]amino]propanoic acid
CID 65685204
3-[Methyl-[methyl(3,3,3-trifluoropropyl)sulfamoyl]amino]propanoic acid
CID 65686575
3-[Methyl-[methyl(2,2,2-trifluoroethyl)sulfamoyl]amino]propanoic acid
CID 65686888
Methyl 3-[2,2-difluoroethylsulfamoyl(methyl)amino]propanoate
CID 79770610
3-[Methyl(2,2,2-trifluoroethoxysulfamoyl)amino]propanoic acid
CID 82707427
Methyl 3-[(3,3-difluoro-2-hydroxypropyl)sulfamoyl-methylamino]propanoate
CID 103836847
3-[Methyl-[(3,3,3-trifluoro-2-hydroxypropyl)sulfamoyl]amino]propanoic acid
CID 105642806
3-[(3,3-Difluoro-2-hydroxypropyl)sulfamoyl-methylamino]propanoic acid
CID 105642961

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid (CID 106168664) is 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)NCC(F)(F)CO.
What is the InChIKey of 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid?
The InChIKey is PIDLJQMUMGLTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F2N2O5S/c1-11(3-2-6(13)14)17(15,16)10-4-7(8,9)5-12/h10,12H,2-5H2,1H3,(H,13,14).
What are the key properties of 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid?
3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid has a molecular weight of 276.26 g/mol, XLogP of -1.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-3-hydroxypropyl)sulfamoyl-methylamino]propanoic acid is sourced from PubChem (CID 106168664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).