3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid

C12H16FNO4S — CID 60829140

IUPAC3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C12H16FNO4S/c1-9(2)14(8-7-12(15)16)19(17,18)11-6-4-3-5-10(11)13/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyWBROBOSPCYBTIU-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.70
Rot. Bonds6

About 3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid

3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid (PubChem CID 60829140) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
PubChem CID60829140
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
SMILESCC(C)N(CCC(=O)O)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C12H16FNO4S/c1-9(2)14(8-7-12(15)16)19(17,18)11-6-4-3-5-10(11)13/h3-6,9H,7-8H2,1-2H3,(H,15,16)
InChIKeyWBROBOSPCYBTIU-UHFFFAOYSA-N
XLogP1.70
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[propan-2-yl-(2,4,6-trifluorophenyl)sulfonylamino]propanoic acid
CID 60971330
2-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 54979868
3-[(3,5-difluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829836
5-[(2-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683197
3-[propan-2-yl-(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
CID 60830015
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
2-[(2-fluorophenyl)sulfonyl-(pyridin-3-ylmethyl)amino]propanoic acid
CID 167877301
3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327787
methyl 3-[ethyl-(2-fluorophenyl)sulfonylamino]propanoate
CID 51891975
2-fluoro-N-methyl-N-(1-phenylethyl)benzenesulfonamide
CID 18192076
3-[(4-ethoxyphenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829835
3-[1-(2-fluorophenyl)propan-2-yl-propan-2-ylamino]propanoic acid
CID 114834684

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid (CID 60829140) is 3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid is CC(C)N(CCC(=O)O)S(=O)(=O)c1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid?
The InChIKey is WBROBOSPCYBTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-9(2)14(8-7-12(15)16)19(17,18)11-6-4-3-5-10(11)13/h3-6,9H,7-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid?
3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60829140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).