2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid

C17H19FN2O3S — CID 119200329

IUPAC2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C17H19FN2O3S/c1-10-14(15(21)20(4)17(2,3)16(22)23)24-13(19-10)9-11-5-7-12(18)8-6-11/h5-8H,9H2,1-4H3,(H,22,23)
InChIKeyHUAKJARUJDBIIZ-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.12
Rot. Bonds5

About 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid

2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119200329) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid
PubChem CID119200329
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC Name2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)N(C)C(C)(C)C(=O)O
InChIInChI=1S/C17H19FN2O3S/c1-10-14(15(21)20(4)17(2,3)16(22)23)24-13(19-10)9-11-5-7-12(18)8-6-11/h5-8H,9H2,1-4H3,(H,22,23)
InChIKeyHUAKJARUJDBIIZ-UHFFFAOYSA-N
XLogP3.12
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid
CID 119187590
2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47183801
2-[[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119200059
2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid
CID 119192094
N-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 55650978
N-(1-amino-2-methylpropan-2-yl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119521585
2-[(4-fluorophenyl)methyl]-4-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1,3-thiazole-5-carboxamide
CID 55720303
2-[(4-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 62820214
[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-thiomorpholin-4-ylmethanone
CID 56815929
N-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39892162
2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
CID 86825597
2-[(4-fluorophenyl)methyl]-4-methyl-N-propyl-N-pyrrolidin-3-yl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119530004

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid (CID 119200329) is 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid is Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N(C)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is HUAKJARUJDBIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c1-10-14(15(21)20(4)17(2,3)16(22)23)24-13(19-10)9-11-5-7-12(18)8-6-11/h5-8H,9H2,1-4H3,(H,22,23).
What are the key properties of 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid?
2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 350.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119200329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).