(2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid

C17H19FN2O4S — CID 119368687

IUPAC(2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1nc(COc2ccc(F)cc2)sc1C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C17H19FN2O4S/c1-9(2)14(17(22)23)20-16(21)15-10(3)19-13(25-15)8-24-12-6-4-11(18)5-7-12/h4-7,9,14H,8H2,1-3H3,(H,20,21)(H,22,23)/t14-/m1/s1
InChIKeyOILOTJNQMILUNF-CQSZACIVSA-N
MW366.41 g/mol
LogP3.01
Rot. Bonds7

About (2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid

(2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 119368687) has the molecular formula C17H19FN2O4S and a molecular weight of 366.41 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
PubChem CID119368687
Molecular FormulaC17H19FN2O4S
Molecular Weight366.41 g/mol
Exact Mass366.10
IUPAC Name(2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1nc(COc2ccc(F)cc2)sc1C(=O)N[C@@H](C(=O)O)C(C)C
InChIInChI=1S/C17H19FN2O4S/c1-9(2)14(17(22)23)20-16(21)15-10(3)19-13(25-15)8-24-12-6-4-11(18)5-7-12/h4-7,9,14H,8H2,1-3H3,(H,20,21)(H,22,23)/t14-/m1/s1
InChIKeyOILOTJNQMILUNF-CQSZACIVSA-N
XLogP3.01
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[(4-fluorophenoxy)methyl]-N-(1-methoxypropan-2-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24639532
N-(1-amino-4-methylpentan-2-yl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 119585509
2-[(3,4-dimethylphenoxy)methyl]-N-[1-(4-fluorophenyl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 50746395
N-(3,5-difluorophenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24626182
N-(4-fluorophenyl)-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 50753451
(2S,3S)-2-[[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylpentanoic acid
CID 119194046
2-[(4-fluorophenoxy)methyl]-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 18148839
N-[3-(aminomethyl)pentan-3-yl]-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 119568744
N-(2,5-dimethylphenyl)-2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16616326
2-[(4-fluorophenoxy)methyl]-4-methyl-N-(2-methylpropyl)-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 112818930
2-[(4-fluorophenoxy)methyl]-4-propan-2-yl-1,3-thiazole-5-carbohydrazide
CID 82434266
ethyl 2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 16616979

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid (CID 119368687) is (2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid is Cc1nc(COc2ccc(F)cc2)sc1C(=O)N[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is OILOTJNQMILUNF-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19FN2O4S/c1-9(2)14(17(22)23)20-16(21)15-10(3)19-13(25-15)8-24-12-6-4-11(18)5-7-12/h4-7,9,14H,8H2,1-3H3,(H,20,21)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid?
(2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 366.41 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119368687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).