3-(4-fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid

C17H18FNO3S — CID 75413191

IUPAC3-(4-fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)CCCc1cccs1)c1ccc(F)cc1
InChIInChI=1S/C17H18FNO3S/c18-13-8-6-12(7-9-13)15(11-17(21)22)19-16(20)5-1-3-14-4-2-10-23-14/h2,4,6-10,15H,1,3,5,11H2,(H,19,20)(H,21,22)
InChIKeySDIHBGUBIDUHQG-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.54
Rot. Bonds8

About 3-(4-fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid

3-(4-fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid (PubChem CID 75413191) has the molecular formula C17H18FNO3S and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
PubChem CID75413191
Molecular FormulaC17H18FNO3S
Molecular Weight335.40 g/mol
Exact Mass335.10
IUPAC Name3-(4-fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid
SMILESO=C(O)CC(NC(=O)CCCc1cccs1)c1ccc(F)cc1
InChIInChI=1S/C17H18FNO3S/c18-13-8-6-12(7-9-13)15(11-17(21)22)19-16(20)5-1-3-14-4-2-10-23-14/h2,4,6-10,15H,1,3,5,11H2,(H,19,20)(H,21,22)
InChIKeySDIHBGUBIDUHQG-UHFFFAOYSA-N
XLogP3.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid (CID 75413191) is 3-(4-fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid is O=C(O)CC(NC(=O)CCCc1cccs1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid?
The InChIKey is SDIHBGUBIDUHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO3S/c18-13-8-6-12(7-9-13)15(11-17(21)22)19-16(20)5-1-3-14-4-2-10-23-14/h2,4,6-10,15H,1,3,5,11H2,(H,19,20)(H,21,22).
What are the key properties of 3-(4-fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid?
3-(4-fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid has a molecular weight of 335.40 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-(4-thiophen-2-ylbutanoylamino)propanoic acid is sourced from PubChem (CID 75413191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).