(2S,3S)-3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid

C9H12F3N3O2S — CID 122050533

IUPAC(2S,3S)-3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](Nc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C9H12F3N3O2S/c1-3-4(2)5(6(16)17)13-8-14-7(15-18-8)9(10,11)12/h4-5H,3H2,1-2H3,(H,16,17)(H,13,14,15)/t4-,5-/m0/s1
InChIKeyHREITJYACOBZAP-WHFBIAKZSA-N
MW283.28 g/mol
LogP2.47
Rot. Bonds5

About (2S,3S)-3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid

(2S,3S)-3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid (PubChem CID 122050533) has the molecular formula C9H12F3N3O2S and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
PubChem CID122050533
Molecular FormulaC9H12F3N3O2S
Molecular Weight283.28 g/mol
Exact Mass283.06
IUPAC Name(2S,3S)-3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](Nc1nc(C(F)(F)F)ns1)C(=O)O
InChIInChI=1S/C9H12F3N3O2S/c1-3-4(2)5(6(16)17)13-8-14-7(15-18-8)9(10,11)12/h4-5H,3H2,1-2H3,(H,16,17)(H,13,14,15)/t4-,5-/m0/s1
InChIKeyHREITJYACOBZAP-WHFBIAKZSA-N
XLogP2.47
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid (CID 122050533) is (2S,3S)-3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid is CC[C@H](C)[C@H](Nc1nc(C(F)(F)F)ns1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid?
The InChIKey is HREITJYACOBZAP-WHFBIAKZSA-N. The full InChI is InChI=1S/C9H12F3N3O2S/c1-3-4(2)5(6(16)17)13-8-14-7(15-18-8)9(10,11)12/h4-5H,3H2,1-2H3,(H,16,17)(H,13,14,15)/t4-,5-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]pentanoic acid is sourced from PubChem (CID 122050533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).