methyl 2-amino-3-[4-[4-(1,3-thiazol-5-ylmethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate

C21H19F3N2O3S — CID 141095929

IUPACmethyl 2-amino-3-[4-[4-(1,3-thiazol-5-ylmethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(Oc2ccc(Cc3cncs3)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N2O3S/c1-28-20(27)19(25)9-14-4-7-16(10-18(14)21(22,23)24)29-15-5-2-13(3-6-15)8-17-11-26-12-30-17/h2-7,10-12,19H,8-9,25H2,1H3
InChIKeyMZELGXMWMYFHGW-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.59
Rot. Bonds7

About methyl 2-amino-3-[4-[4-(1,3-thiazol-5-ylmethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate

methyl 2-amino-3-[4-[4-(1,3-thiazol-5-ylmethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate (PubChem CID 141095929) has the molecular formula C21H19F3N2O3S and a molecular weight of 436.46 g/mol. Its IUPAC name is methyl 2-amino-3-[4-[4-(1,3-thiazol-5-ylmethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[4-[4-(1,3-thiazol-5-ylmethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate
PubChem CID141095929
Molecular FormulaC21H19F3N2O3S
Molecular Weight436.46 g/mol
Exact Mass436.11
IUPAC Namemethyl 2-amino-3-[4-[4-(1,3-thiazol-5-ylmethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)C(N)Cc1ccc(Oc2ccc(Cc3cncs3)cc2)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N2O3S/c1-28-20(27)19(25)9-14-4-7-16(10-18(14)21(22,23)24)29-15-5-2-13(3-6-15)8-17-11-26-12-30-17/h2-7,10-12,19H,8-9,25H2,1H3
InChIKeyMZELGXMWMYFHGW-UHFFFAOYSA-N
XLogP4.59
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-amino-3-[4-[4-(1,3-thiazol-5-ylmethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-3-[4-[4-[(2-oxo-1,3-dihydroindol-3-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate
CID 11858063
methyl 2-amino-3-(4-pyridin-3-yloxyphenyl)propanoate
CID 24730209
methyl (2S)-2-amino-3-[4-methoxy-3-(trifluoromethyl)phenyl]propanoate
CID 95931969
methyl (2R)-2-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate
CID 171238216
methyl (2S)-2-amino-3-[4-[(2-methyl-4-pyridinyl)oxy]phenyl]propanoate
CID 66719771
methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-methylphenyl]propanoate
CID 10047414
methyl (2S)-2-(chloroamino)-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate
CID 89191675
methyl (2R)-2-amino-3-[4-[4-[(2-oxo-1H-indol-3-ylidene)methyl]-3-(trifluoromethyl)phenoxy]phenyl]propanoate
CID 91368033
methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 171238295
methyl (2R)-2-amino-3-(2-hydroxy-5-methoxyphenyl)propanoate
CID 171238032
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl 2-[(5-chloropyridine-2-carbonyl)-propan-2-ylamino]-4-fluoro-5-[4-(1,3-thiazol-5-ylmethyl)-2-(trifluoromethyl)phenoxy]benzoate
CID 59418645

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[4-[4-(1,3-thiazol-5-ylmethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[4-[4-(1,3-thiazol-5-ylmethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate (CID 141095929) is methyl 2-amino-3-[4-[4-(1,3-thiazol-5-ylmethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[4-[4-(1,3-thiazol-5-ylmethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[4-[4-(1,3-thiazol-5-ylmethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate is COC(=O)C(N)Cc1ccc(Oc2ccc(Cc3cncs3)cc2)cc1C(F)(F)F.
What is the InChIKey of methyl 2-amino-3-[4-[4-(1,3-thiazol-5-ylmethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is MZELGXMWMYFHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3S/c1-28-20(27)19(25)9-14-4-7-16(10-18(14)21(22,23)24)29-15-5-2-13(3-6-15)8-17-11-26-12-30-17/h2-7,10-12,19H,8-9,25H2,1H3.
What are the key properties of methyl 2-amino-3-[4-[4-(1,3-thiazol-5-ylmethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate?
methyl 2-amino-3-[4-[4-(1,3-thiazol-5-ylmethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 436.46 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[4-[4-(1,3-thiazol-5-ylmethyl)phenoxy]-2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 141095929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).