3-(4-fluorophenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid

C16H16FNO4S — CID 120513040

IUPAC3-(4-fluorophenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESCOCc1ccsc1C(=O)NC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO4S/c1-22-9-11-6-7-23-15(11)16(21)18-13(8-14(19)20)10-2-4-12(17)5-3-10/h2-7,13H,8-9H2,1H3,(H,18,21)(H,19,20)
InChIKeyHOAAGZYIVWSWKO-UHFFFAOYSA-N
MW337.37 g/mol
LogP2.98
Rot. Bonds7

About 3-(4-fluorophenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid

3-(4-fluorophenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid (PubChem CID 120513040) has the molecular formula C16H16FNO4S and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid
PubChem CID120513040
Molecular FormulaC16H16FNO4S
Molecular Weight337.37 g/mol
Exact Mass337.08
IUPAC Name3-(4-fluorophenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid
SMILESCOCc1ccsc1C(=O)NC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO4S/c1-22-9-11-6-7-23-15(11)16(21)18-13(8-14(19)20)10-2-4-12(17)5-3-10/h2-7,13H,8-9H2,1H3,(H,18,21)(H,19,20)
InChIKeyHOAAGZYIVWSWKO-UHFFFAOYSA-N
XLogP2.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid (CID 120513040) is 3-(4-fluorophenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid is COCc1ccsc1C(=O)NC(CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid?
The InChIKey is HOAAGZYIVWSWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO4S/c1-22-9-11-6-7-23-15(11)16(21)18-13(8-14(19)20)10-2-4-12(17)5-3-10/h2-7,13H,8-9H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 3-(4-fluorophenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid?
3-(4-fluorophenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid has a molecular weight of 337.37 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[[3-(methoxymethyl)thiophene-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 120513040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).