(2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid

C17H17F3N2O3S — CID 142371255

IUPAC(2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)C(=O)O
InChIInChI=1S/C17H17F3N2O3S/c1-9(2)14(16(24)25)22-13(23)7-12-8-26-15(21-12)10-3-5-11(6-4-10)17(18,19)20/h3-6,8-9,14H,7H2,1-2H3,(H,22,23)(H,24,25)/t14-/m1/s1
InChIKeyFCMXNDPXXNQJFY-CQSZACIVSA-N
MW386.40 g/mol
LogP3.60
Rot. Bonds6

About (2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid

(2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid (PubChem CID 142371255) has the molecular formula C17H17F3N2O3S and a molecular weight of 386.40 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
PubChem CID142371255
Molecular FormulaC17H17F3N2O3S
Molecular Weight386.40 g/mol
Exact Mass386.09
IUPAC Name(2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
SMILESCC(C)[C@@H](NC(=O)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)C(=O)O
InChIInChI=1S/C17H17F3N2O3S/c1-9(2)14(16(24)25)22-13(23)7-12-8-26-15(21-12)10-3-5-11(6-4-10)17(18,19)20/h3-6,8-9,14H,7H2,1-2H3,(H,22,23)(H,24,25)/t14-/m1/s1
InChIKeyFCMXNDPXXNQJFY-CQSZACIVSA-N
XLogP3.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-propan-2-yl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152022
(2S)-2-[[2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 29131539
(2R)-2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 51808667
2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 45369620
N-methyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152275
2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-N-(2,2,2-trifluoro-1-phenylethyl)acetamide
CID 55794716
N-(1-thiophen-3-ylpropan-2-yl)-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 55973944
N-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 43054605
N-(4-methyl-1,3-thiazol-2-yl)-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18288555
N-propyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152160
2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid
CID 120913274
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 55515872

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid (CID 142371255) is (2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid is CC(C)[C@@H](NC(=O)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The InChIKey is FCMXNDPXXNQJFY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17F3N2O3S/c1-9(2)14(16(24)25)22-13(23)7-12-8-26-15(21-12)10-3-5-11(6-4-10)17(18,19)20/h3-6,8-9,14H,7H2,1-2H3,(H,22,23)(H,24,25)/t14-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
(2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid has a molecular weight of 386.40 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 142371255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).