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

C9H11F3N2O2S — CID 164629549

IUPAC(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESC[C@@H](CN(C)c1ncc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C9H11F3N2O2S/c1-5(7(15)16)4-14(2)8-13-3-6(17-8)9(10,11)12/h3,5H,4H2,1-2H3,(H,15,16)/t5-/m0/s1
InChIKeyOZWNXOOUBBDIAP-YFKPBYRVSA-N
MW268.26 g/mol
LogP2.32
Rot. Bonds4

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

(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid (PubChem CID 164629549) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is (2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid
PubChem CID164629549
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid
SMILESC[C@@H](CN(C)c1ncc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C9H11F3N2O2S/c1-5(7(15)16)4-14(2)8-13-3-6(17-8)9(10,11)12/h3,5H,4H2,1-2H3,(H,15,16)/t5-/m0/s1
InChIKeyOZWNXOOUBBDIAP-YFKPBYRVSA-N
XLogP2.32
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid (CID 164629549) is (2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid is C[C@@H](CN(C)c1ncc(C(F)(F)F)s1)C(=O)O.
What is the InChIKey of (2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid?
The InChIKey is OZWNXOOUBBDIAP-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-5(7(15)16)4-14(2)8-13-3-6(17-8)9(10,11)12/h3,5H,4H2,1-2H3,(H,15,16)/t5-/m0/s1.
What are the key properties of (2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid?
(2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid has a molecular weight of 268.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-[methyl-[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propanoic acid is sourced from PubChem (CID 164629549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).