(2R)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid

C20H15F3N2O4S — CID 29140347

IUPAC(2R)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid
SMILESCc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C20H15F3N2O4S/c1-11-16(17(26)25-15(19(27)28)12-5-3-2-4-6-12)30-18(24-11)13-7-9-14(10-8-13)29-20(21,22)23/h2-10,15H,1H3,(H,25,26)(H,27,28)/t15-/m1/s1
InChIKeyCGENSCVQLYZXTD-OAHLLOKOSA-N
MW436.41 g/mol
LogP4.57
Rot. Bonds6

About (2R)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid

(2R)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid (PubChem CID 29140347) has the molecular formula C20H15F3N2O4S and a molecular weight of 436.41 g/mol. Its IUPAC name is (2R)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid
PubChem CID29140347
Molecular FormulaC20H15F3N2O4S
Molecular Weight436.41 g/mol
Exact Mass436.07
IUPAC Name(2R)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid
SMILESCc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](C(=O)O)c1ccccc1
InChIInChI=1S/C20H15F3N2O4S/c1-11-16(17(26)25-15(19(27)28)12-5-3-2-4-6-12)30-18(24-11)13-7-9-14(10-8-13)29-20(21,22)23/h2-10,15H,1H3,(H,25,26)(H,27,28)/t15-/m1/s1
InChIKeyCGENSCVQLYZXTD-OAHLLOKOSA-N
XLogP4.57
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.41
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 45370467
2-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid
CID 74586861
2-[(2,4-dimethyl-1,3-thiazole-5-carbonyl)amino]-2-phenylacetic acid
CID 43240578
2-[[2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]acetyl]amino]acetic acid
CID 29139622
2-[[2-(2,6-dichlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid
CID 71949658
(2R)-2-phenyl-2-[[2-[2-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-4-yl]acetyl]amino]acetic acid
CID 29134792
4-methyl-2-phenyl-N-[(1R)-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 9123977
(2R)-2-phenyl-2-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]acetic acid
CID 11327633
2-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 56919999
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 27747033
N-(1,1-dioxothiolan-3-yl)-4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carboxamide
CID 42650220
(2R)-2-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 51663849

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid (CID 29140347) is (2R)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid is Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2R)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid?
The InChIKey is CGENSCVQLYZXTD-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H15F3N2O4S/c1-11-16(17(26)25-15(19(27)28)12-5-3-2-4-6-12)30-18(24-11)13-7-9-14(10-8-13)29-20(21,22)23/h2-10,15H,1H3,(H,25,26)(H,27,28)/t15-/m1/s1.
What are the key properties of (2R)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid?
(2R)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid has a molecular weight of 436.41 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-thiazole-5-carbonyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 29140347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).