3-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]-2-methylpropanoic acid

C13H18FNO4S — CID 62826691

IUPAC3-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H18FNO4S/c1-3-15(8-10(2)13(16)17)20(18,19)9-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyKDMLOJIGQWZZOE-UHFFFAOYSA-N
MW303.35 g/mol
LogP1.70
Rot. Bonds7

About 3-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]-2-methylpropanoic acid

3-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]-2-methylpropanoic acid (PubChem CID 62826691) has the molecular formula C13H18FNO4S and a molecular weight of 303.35 g/mol. Its IUPAC name is 3-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]-2-methylpropanoic acid
PubChem CID62826691
Molecular FormulaC13H18FNO4S
Molecular Weight303.35 g/mol
Exact Mass303.09
IUPAC Name3-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)S(=O)(=O)Cc1ccc(F)cc1
InChIInChI=1S/C13H18FNO4S/c1-3-15(8-10(2)13(16)17)20(18,19)9-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyKDMLOJIGQWZZOE-UHFFFAOYSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]acetate
CID 61012542
3-[(3,5-difluorophenyl)sulfonyl-ethylamino]-2-methylpropanoic acid
CID 62826867
3-[ethyl(methylsulfonylmethylsulfonyl)amino]-2-methylpropanoic acid
CID 82838542
3-[(4-fluorophenyl)methyl-propanoylamino]-2-methylpropanoic acid
CID 82323322
1-(4-fluorophenyl)-N-(2-hydroxyethyl)-N-propan-2-ylmethanesulfonamide
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2-[(4-fluorophenyl)methylsulfonylamino]propanoic acid
CID 43361295
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478
1-[4-(aminomethyl)phenyl]-N-ethyl-N-(2-ethylbutyl)methanesulfonamide
CID 43588630
3-[ethyl-[2-(4-fluorophenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62854086
(2S)-3-(4-fluorophenyl)sulfonyl-2-methylpropanoic acid
CID 28753239
2-amino-N-ethyl-N-[(4-fluorophenyl)methyl]ethanesulfonamide
CID 39360668
3-[ethyl-[(4-fluorophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62828090

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]-2-methylpropanoic acid (CID 62826691) is 3-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)S(=O)(=O)Cc1ccc(F)cc1.
What is the InChIKey of 3-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]-2-methylpropanoic acid?
The InChIKey is KDMLOJIGQWZZOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-3-15(8-10(2)13(16)17)20(18,19)9-11-4-6-12(14)7-5-11/h4-7,10H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]-2-methylpropanoic acid?
3-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]-2-methylpropanoic acid has a molecular weight of 303.35 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[(4-fluorophenyl)methylsulfonyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 62826691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).