3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid

C18H21FN2O3S — CID 119190688

IUPAC3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1csc(Cc2ccccc2F)n1
InChIInChI=1S/C18H21FN2O3S/c1-12(2)10-21(8-7-17(22)23)18(24)15-11-25-16(20-15)9-13-5-3-4-6-14(13)19/h3-6,11-12H,7-10H2,1-2H3,(H,22,23)
InChIKeyXJUYJUFIIGXAHY-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.45
Rot. Bonds8

About 3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid

3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid (PubChem CID 119190688) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is 3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
PubChem CID119190688
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
SMILESCC(C)CN(CCC(=O)O)C(=O)c1csc(Cc2ccccc2F)n1
InChIInChI=1S/C18H21FN2O3S/c1-12(2)10-21(8-7-17(22)23)18(24)15-11-25-16(20-15)9-13-5-3-4-6-14(13)19/h3-6,11-12H,7-10H2,1-2H3,(H,22,23)
InChIKeyXJUYJUFIIGXAHY-UHFFFAOYSA-N
XLogP3.45
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[cyclopropyl-[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 119203417
5-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]amino]pentanoic acid
CID 119235215
2-benzyl-N,N-bis(2-methylpropyl)-1,3-thiazole-4-carboxamide
CID 78863881
3-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid
CID 119190569
2-[(2-fluorophenyl)methyl]-N-(3-hydroxybutyl)-1,3-thiazole-4-carboxamide
CID 111433392
2-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid
CID 126789609
methyl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoate
CID 66376689
3-[2-methylpropyl(1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 119190716
2-[(2-fluorophenyl)methyl]-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 97319342
2-[(2-fluorophenyl)methyl]-N-[3-(4-hydroxyphenyl)propyl]-1,3-thiazole-4-carboxamide
CID 86972972
4-[(2-benzyl-1,3-thiazole-4-carbonyl)-methylamino]butanoic acid
CID 119173292
3-[2-methylpropyl-(4-phenoxypyridine-2-carbonyl)amino]propanoic acid
CID 120516393

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid (CID 119190688) is 3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid is CC(C)CN(CCC(=O)O)C(=O)c1csc(Cc2ccccc2F)n1.
What is the InChIKey of 3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid?
The InChIKey is XJUYJUFIIGXAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-12(2)10-21(8-7-17(22)23)18(24)15-11-25-16(20-15)9-13-5-3-4-6-14(13)19/h3-6,11-12H,7-10H2,1-2H3,(H,22,23).
What are the key properties of 3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid?
3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid has a molecular weight of 364.44 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-fluorophenyl)methyl]-1,3-thiazole-4-carbonyl]-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 119190688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).