(2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid

C9H11F3N2O2S — CID 122050746

IUPAC(2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid
SMILESCC(C)[C@@H](Nc1ncc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C9H11F3N2O2S/c1-4(2)6(7(15)16)14-8-13-3-5(17-8)9(10,11)12/h3-4,6H,1-2H3,(H,13,14)(H,15,16)/t6-/m1/s1
InChIKeyLGDNPSDQHRWAEQ-ZCFIWIBFSA-N
MW268.26 g/mol
LogP2.68
Rot. Bonds4

About (2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid

(2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid (PubChem CID 122050746) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid
PubChem CID122050746
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name(2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid
SMILESCC(C)[C@@H](Nc1ncc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C9H11F3N2O2S/c1-4(2)6(7(15)16)14-8-13-3-5(17-8)9(10,11)12/h3-4,6H,1-2H3,(H,13,14)(H,15,16)/t6-/m1/s1
InChIKeyLGDNPSDQHRWAEQ-ZCFIWIBFSA-N
XLogP2.68
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid (CID 122050746) is (2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid is CC(C)[C@@H](Nc1ncc(C(F)(F)F)s1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid?
The InChIKey is LGDNPSDQHRWAEQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-4(2)6(7(15)16)14-8-13-3-5(17-8)9(10,11)12/h3-4,6H,1-2H3,(H,13,14)(H,15,16)/t6-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid?
(2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid has a molecular weight of 268.26 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]butanoic acid is sourced from PubChem (CID 122050746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).