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

C18H21FN2O3S — CID 119192094

IUPAC2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)c1sc(Cc2ccc(F)cc2)nc1C)C(=O)O
InChIInChI=1S/C18H21FN2O3S/c1-4-9-18(3,17(23)24)21-16(22)15-11(2)20-14(25-15)10-12-5-7-13(19)8-6-12/h5-8H,4,9-10H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyMDCSHTUZQTZGFC-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.55
Rot. Bonds7

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

2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid (PubChem CID 119192094) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid
PubChem CID119192094
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC Name2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid
SMILESCCCC(C)(NC(=O)c1sc(Cc2ccc(F)cc2)nc1C)C(=O)O
InChIInChI=1S/C18H21FN2O3S/c1-4-9-18(3,17(23)24)21-16(22)15-11(2)20-14(25-15)10-12-5-7-13(19)8-6-12/h5-8H,4,9-10H2,1-3H3,(H,21,22)(H,23,24)
InChIKeyMDCSHTUZQTZGFC-UHFFFAOYSA-N
XLogP3.55
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.55
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-methylpropanoic acid
CID 119187590
N-(1-amino-2-methylpropan-2-yl)-2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 119521585
2-methyl-2-[(4-methyl-2-propyl-1,3-thiazole-5-carbonyl)amino]butanoic acid
CID 119199794
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-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
CID 86825597
4-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methylpentanoic acid
CID 119204182
2-[(4-fluorophenyl)methyl]-N-[(4-hydroxy-3-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55653234
2-[(4-fluorophenyl)methyl]-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55650082
2-[(4-fluorophenyl)methyl]-N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide;dihydrochloride
CID 120945101
cis-(1R,3S)-3-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678890

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid?
The IUPAC name of 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid (CID 119192094) is 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid is CCCC(C)(NC(=O)c1sc(Cc2ccc(F)cc2)nc1C)C(=O)O.
What is the InChIKey of 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid?
The InChIKey is MDCSHTUZQTZGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-4-9-18(3,17(23)24)21-16(22)15-11(2)20-14(25-15)10-12-5-7-13(19)8-6-12/h5-8H,4,9-10H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid?
2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-methylpentanoic acid has a molecular weight of 364.44 g/mol, XLogP of 3.55, 7 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-methylpentanoic acid is sourced from PubChem (CID 119192094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).