2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid

C21H20FN3O3S — CID 23879499

IUPAC2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(CN(C)c2nc(-c3ccc(F)cc3)cs2)cc1)C(=O)O
InChIInChI=1S/C21H20FN3O3S/c1-13(20(27)28)23-19(26)16-5-3-14(4-6-16)11-25(2)21-24-18(12-29-21)15-7-9-17(22)10-8-15/h3-10,12-13H,11H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyDAOBTJZLYSDUOA-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.79
Rot. Bonds7

About 2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid

2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid (PubChem CID 23879499) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is 2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid
PubChem CID23879499
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Name2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1ccc(CN(C)c2nc(-c3ccc(F)cc3)cs2)cc1)C(=O)O
InChIInChI=1S/C21H20FN3O3S/c1-13(20(27)28)23-19(26)16-5-3-14(4-6-16)11-25(2)21-24-18(12-29-21)15-7-9-17(22)10-8-15/h3-10,12-13H,11H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyDAOBTJZLYSDUOA-UHFFFAOYSA-N
XLogP3.79
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23849178
2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 11569690
3-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]-2-methylpropanoic acid
CID 82310167
2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 23850668
4-[[methyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoic acid
CID 67146644
2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23737840
N-[4-[2-[benzyl(methyl)amino]-1,3-thiazol-4-yl]phenyl]-2-methylpropanamide
CID 42765930
4-fluoro-N-[3-methyl-1-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-1-oxobutan-2-yl]benzamide
CID 55434435
3-[[4-[[benzyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]propanoic acid
CID 23829153
2-[[4-[(2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)anilino)methyl]benzoyl]amino]-4-methylpentanoic acid
CID 23879712
4-[[(2,3-dimethoxyphenyl)methyl-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
CID 23935315
4-[[methyl-[4-[4-[methyl(3-phenylpropyl)amino]phenyl]-1,3-thiazol-2-yl]amino]methyl]benzoic acid
CID 23024070

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid (CID 23879499) is 2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid is CC(NC(=O)c1ccc(CN(C)c2nc(-c3ccc(F)cc3)cs2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is DAOBTJZLYSDUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-13(20(27)28)23-19(26)16-5-3-14(4-6-16)11-25(2)21-24-18(12-29-21)15-7-9-17(22)10-8-15/h3-10,12-13H,11H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid?
2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 413.47 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 23879499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).