3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylcarbamoyl-methylamino]-2-methylpropanoic acid

C17H20FN3O4 — CID 122000027

IUPAC3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCCc1coc(-c2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C17H20FN3O4/c1-11(16(22)23)9-21(2)17(24)19-8-7-14-10-25-15(20-14)12-3-5-13(18)6-4-12/h3-6,10-11H,7-9H2,1-2H3,(H,19,24)(H,22,23)
InChIKeySGJFNPPANITELT-UHFFFAOYSA-N
MW349.36 g/mol
LogP2.39
Rot. Bonds7

About 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122000027) has the molecular formula C17H20FN3O4 and a molecular weight of 349.36 g/mol. Its IUPAC name is 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122000027
Molecular FormulaC17H20FN3O4
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCCc1coc(-c2ccc(F)cc2)n1)C(=O)O
InChIInChI=1S/C17H20FN3O4/c1-11(16(22)23)9-21(2)17(24)19-8-7-14-10-25-15(20-14)12-3-5-13(18)6-4-12/h3-6,10-11H,7-9H2,1-2H3,(H,19,24)(H,22,23)
InChIKeySGJFNPPANITELT-UHFFFAOYSA-N
XLogP2.39
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111455115
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-methoxyurea
CID 86816786
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine
CID 110978729
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180414
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978728
2,5-difluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]benzamide
CID 52855097
2,3-difluoro-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]benzamide
CID 146122387
4-amino-N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-methoxybutanamide;hydrochloride
CID 120591332
1-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-3-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]urea
CID 56519569
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 146121971
N-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2,4-dimethylbenzamide
CID 154805699
(2R)-2-[(S)-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfinyl]-N-propylpropanamide
CID 95323940

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122000027) is 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylcarbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCCc1coc(-c2ccc(F)cc2)n1)C(=O)O.
What is the InChIKey of 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is SGJFNPPANITELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4/c1-11(16(22)23)9-21(2)17(24)19-8-7-14-10-25-15(20-14)12-3-5-13(18)6-4-12/h3-6,10-11H,7-9H2,1-2H3,(H,19,24)(H,22,23).
What are the key properties of 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 349.36 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122000027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).