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

C16H17FN2O3S — CID 119187590

IUPAC2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C16H17FN2O3S/c1-9-13(14(20)19-16(2,3)15(21)22)23-12(18-9)8-10-4-6-11(17)7-5-10/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyJQCITRSIKKVOEA-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.77
Rot. Bonds5

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

2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid (PubChem CID 119187590) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid
PubChem CID119187590
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)NC(C)(C)C(=O)O
InChIInChI=1S/C16H17FN2O3S/c1-9-13(14(20)19-16(2,3)15(21)22)23-12(18-9)8-10-4-6-11(17)7-5-10/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyJQCITRSIKKVOEA-UHFFFAOYSA-N
XLogP2.77
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid
CID 119192094
N-(1-amino-2-methylpropan-2-yl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119521585
2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119200329
2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47183801
(2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid
CID 119194046
2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55650082
cis-(1R,3S)-3-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678890
2-[(4-fluorophenyl)methyl]-4-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
CID 86825597
N-(cyclohexylmethyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39892162
4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 119204182
N-[2-(3-fluorophenyl)ethyl]-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39947640
N-(1-cyanocyclobutyl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 56822008

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid (CID 119187590) is 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid is Cc1nc(Cc2ccc(F)cc2)sc1C(=O)NC(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid?
The InChIKey is JQCITRSIKKVOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-9-13(14(20)19-16(2,3)15(21)22)23-12(18-9)8-10-4-6-11(17)7-5-10/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid?
2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpropanoic acid has a molecular weight of 336.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 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]amino]-2-methylpropanoic acid is sourced from PubChem (CID 119187590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).