2-ethyl-2-[[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid

C18H22FNO2S — CID 122129020

IUPAC2-ethyl-2-[[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ccc(-c2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C18H22FNO2S/c1-3-18(4-2,17(21)22)12-20-11-15-8-9-16(23-15)13-6-5-7-14(19)10-13/h5-10,20H,3-4,11-12H2,1-2H3,(H,21,22)
InChIKeyGYUBCIYUIDUZOP-UHFFFAOYSA-N
MW335.44 g/mol
LogP4.53
Rot. Bonds8

About 2-ethyl-2-[[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid

2-ethyl-2-[[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid (PubChem CID 122129020) has the molecular formula C18H22FNO2S and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-ethyl-2-[[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid
PubChem CID122129020
Molecular FormulaC18H22FNO2S
Molecular Weight335.44 g/mol
Exact Mass335.14
IUPAC Name2-ethyl-2-[[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ccc(-c2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C18H22FNO2S/c1-3-18(4-2,17(21)22)12-20-11-15-8-9-16(23-15)13-6-5-7-14(19)10-13/h5-10,20H,3-4,11-12H2,1-2H3,(H,21,22)
InChIKeyGYUBCIYUIDUZOP-UHFFFAOYSA-N
XLogP4.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid (CID 122129020) is 2-ethyl-2-[[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid is CCC(CC)(CNCc1ccc(-c2cccc(F)c2)s1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid?
The InChIKey is GYUBCIYUIDUZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO2S/c1-3-18(4-2,17(21)22)12-20-11-15-8-9-16(23-15)13-6-5-7-14(19)10-13/h5-10,20H,3-4,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-ethyl-2-[[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid?
2-ethyl-2-[[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid has a molecular weight of 335.44 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[5-(3-fluorophenyl)thiophen-2-yl]methylamino]methyl]butanoic acid is sourced from PubChem (CID 122129020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).