3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoic acid

C21H21FN2O2S — CID 19785572

IUPAC3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoic acid
SMILESCNc1nc(C(C)c2ccc(-c3ccccc3)c(F)c2)c(CCC(=O)O)s1
InChIInChI=1S/C21H21FN2O2S/c1-13(20-18(10-11-19(25)26)27-21(23-2)24-20)15-8-9-16(17(22)12-15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeySYGPGUZRVAUDEL-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.16
Rot. Bonds7

About 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoic acid

3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 19785572) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoic acid
PubChem CID19785572
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoic acid
SMILESCNc1nc(C(C)c2ccc(-c3ccccc3)c(F)c2)c(CCC(=O)O)s1
InChIInChI=1S/C21H21FN2O2S/c1-13(20-18(10-11-19(25)26)27-21(23-2)24-20)15-8-9-16(17(22)12-15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeySYGPGUZRVAUDEL-UHFFFAOYSA-N
XLogP5.16
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoic acid (CID 19785572) is 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoic acid is CNc1nc(C(C)c2ccc(-c3ccccc3)c(F)c2)c(CCC(=O)O)s1.
What is the InChIKey of 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is SYGPGUZRVAUDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-13(20-18(10-11-19(25)26)27-21(23-2)24-20)15-8-9-16(17(22)12-15)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoic acid?
3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 384.48 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(3-fluoro-4-phenylphenyl)ethyl]-2-(methylamino)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 19785572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).