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

C10H13F3N2O2S — CID 122050531

IUPAC(2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](Nc1ncc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C10H13F3N2O2S/c1-3-5(2)7(8(16)17)15-9-14-4-6(18-9)10(11,12)13/h4-5,7H,3H2,1-2H3,(H,14,15)(H,16,17)/t5-,7-/m0/s1
InChIKeyBYBKBFVGACPSFL-FSPLSTOPSA-N
MW282.29 g/mol
LogP3.07
Rot. Bonds5

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

(2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid (PubChem CID 122050531) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid
PubChem CID122050531
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name(2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid
SMILESCC[C@H](C)[C@H](Nc1ncc(C(F)(F)F)s1)C(=O)O
InChIInChI=1S/C10H13F3N2O2S/c1-3-5(2)7(8(16)17)15-9-14-4-6(18-9)10(11,12)13/h4-5,7H,3H2,1-2H3,(H,14,15)(H,16,17)/t5-,7-/m0/s1
InChIKeyBYBKBFVGACPSFL-FSPLSTOPSA-N
XLogP3.07
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid (CID 122050531) is (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid is CC[C@H](C)[C@H](Nc1ncc(C(F)(F)F)s1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid?
The InChIKey is BYBKBFVGACPSFL-FSPLSTOPSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-3-5(2)7(8(16)17)15-9-14-4-6(18-9)10(11,12)13/h4-5,7H,3H2,1-2H3,(H,14,15)(H,16,17)/t5-,7-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid?
(2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid has a molecular weight of 282.29 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]pentanoic acid is sourced from PubChem (CID 122050531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).