3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid

C12H15F2NO4S — CID 60829836

IUPAC3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO4S/c1-8(2)15(4-3-12(16)17)20(18,19)11-6-9(13)5-10(14)7-11/h5-8H,3-4H2,1-2H3,(H,16,17)
InChIKeyDBOBLXMIJSABOD-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.84
Rot. Bonds6

About 3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid

3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid (PubChem CID 60829836) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
PubChem CID60829836
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)S(=O)(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO4S/c1-8(2)15(4-3-12(16)17)20(18,19)11-6-9(13)5-10(14)7-11/h5-8H,3-4H2,1-2H3,(H,16,17)
InChIKeyDBOBLXMIJSABOD-UHFFFAOYSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Benzenesulfonyl-methyl-amino)-propionic acid
CID 268539
[(4-Fluoro-benzenesulfonyl)-methyl-amino]-acetic acid
CID 362745
3-(4-Fluorobenzenesulfonamido)propanoic acid
CID 757411
2-{[(4-Fluorophenyl)sulfonyl]amino}propanoic acid
CID 2774751
N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine
CID 221045
3-(2-Fluorobenzenesulfonamido)propanoic acid
CID 697745
4-(N-methyl-4-fluorobenzenesulfonamido)butanoic acid
CID 2535057
2-(2-Fluorobenzenesulfonamido)propanoic acid
CID 3341001
3-((3-Fluorophenyl)sulfonamido)propanoic acid
CID 852331
(S)-2-(4-fluoro-benzenesulfonylamino)-propionic acid
CID 737463
Cambridge id 6664581
CID 705727
N-ethyl-N-[(4-fluorophenyl)sulfonyl]glycine
CID 1259362

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid (CID 60829836) is 3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)S(=O)(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid?
The InChIKey is DBOBLXMIJSABOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-8(2)15(4-3-12(16)17)20(18,19)11-6-9(13)5-10(14)7-11/h5-8H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid?
3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid has a molecular weight of 307.32 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60829836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).