2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)propanoic acid

C16H18FNO2S — CID 106490940

IUPAC2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)propanoic acid
SMILESCCc1ccc(CC(CN)(C(=O)O)c2ccc(F)cc2)s1
InChIInChI=1S/C16H18FNO2S/c1-2-13-7-8-14(21-13)9-16(10-18,15(19)20)11-3-5-12(17)6-4-11/h3-8H,2,9-10,18H2,1H3,(H,19,20)
InChIKeyUEVOGNVMGUABSG-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.97
Rot. Bonds6

About 2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)propanoic acid

2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)propanoic acid (PubChem CID 106490940) has the molecular formula C16H18FNO2S and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)propanoic acid
PubChem CID106490940
Molecular FormulaC16H18FNO2S
Molecular Weight307.39 g/mol
Exact Mass307.10
IUPAC Name2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)propanoic acid
SMILESCCc1ccc(CC(CN)(C(=O)O)c2ccc(F)cc2)s1
InChIInChI=1S/C16H18FNO2S/c1-2-13-7-8-14(21-13)9-16(10-18,15(19)20)11-3-5-12(17)6-4-11/h3-8H,2,9-10,18H2,1H3,(H,19,20)
InChIKeyUEVOGNVMGUABSG-UHFFFAOYSA-N
XLogP2.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)propanoic acid (CID 106490940) is 2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)propanoic acid is CCc1ccc(CC(CN)(C(=O)O)c2ccc(F)cc2)s1.
What is the InChIKey of 2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)propanoic acid?
The InChIKey is UEVOGNVMGUABSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO2S/c1-2-13-7-8-14(21-13)9-16(10-18,15(19)20)11-3-5-12(17)6-4-11/h3-8H,2,9-10,18H2,1H3,(H,19,20).
What are the key properties of 2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)propanoic acid?
2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)propanoic acid has a molecular weight of 307.39 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(5-ethylthiophen-2-yl)-2-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 106490940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).