3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid

C14H18FNO5S — CID 119362413

IUPAC3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid
SMILESCC(CC(=O)N(C)CCC(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO5S/c1-10(9-13(17)16(2)8-7-14(18)19)22(20,21)12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyBCVWLHKHERYECE-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.31
Rot. Bonds7

About 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid

3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid (PubChem CID 119362413) has the molecular formula C14H18FNO5S and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid
PubChem CID119362413
Molecular FormulaC14H18FNO5S
Molecular Weight331.37 g/mol
Exact Mass331.09
IUPAC Name3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid
SMILESCC(CC(=O)N(C)CCC(=O)O)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C14H18FNO5S/c1-10(9-13(17)16(2)8-7-14(18)19)22(20,21)12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,18,19)
InChIKeyBCVWLHKHERYECE-UHFFFAOYSA-N
XLogP1.31
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2,4-difluorophenyl)butanoyl-methylamino]propanoic acid
CID 120525006
N-(3-aminopropyl)-N-benzyl-3-(4-fluorophenyl)sulfonylbutanamide;hydrochloride
CID 120649371
3-[2-[(4-fluorophenyl)sulfonylamino]butanoyl-methylamino]propanoic acid
CID 110496389
3-[[4-(4-fluorophenyl)-4-oxobutanoyl]-methylamino]propanoic acid
CID 119362286
4-[(4-fluorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829440
3-(4-fluorophenyl)sulfonyl-N-propyl-N-pyrrolidin-3-ylbutanamide
CID 119530492
3-[3-(4-fluorophenyl)sulfonylpropyl-methylamino]propanoic acid
CID 119911146
(2R)-2-(4-fluorophenyl)sulfonylpropanoic acid
CID 28753557
N-(3-amino-4-methylpentyl)-3-[(4-fluorophenyl)sulfonylamino]-N-methylpropanamide
CID 119657344
3-[2-[(4-fluorophenyl)sulfonyl-methylamino]ethylsulfonylamino]propanoic acid
CID 120613630
2-[butan-2-yl-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoyl]amino]acetic acid
CID 119954928
3-[(4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 20691478

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid?
The IUPAC name of 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid (CID 119362413) is 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid is CC(CC(=O)N(C)CCC(=O)O)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid?
The InChIKey is BCVWLHKHERYECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO5S/c1-10(9-13(17)16(2)8-7-14(18)19)22(20,21)12-5-3-11(15)4-6-12/h3-6,10H,7-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid?
3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)sulfonylbutanoyl-methylamino]propanoic acid is sourced from PubChem (CID 119362413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).