(2S)-2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid

C8H7F3N2O4 — CID 110834983

IUPAC(2S)-2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1conc1C(F)(F)F)C(=O)O
InChIInChI=1S/C8H7F3N2O4/c1-3(7(15)16)12-6(14)4-2-17-13-5(4)8(9,10)11/h2-3H,1H3,(H,12,14)(H,15,16)/t3-/m0/s1
InChIKeyZZGGBLBXMJIWFI-VKHMYHEASA-N
MW252.15 g/mol
LogP0.90
Rot. Bonds3

About (2S)-2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid

(2S)-2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid (PubChem CID 110834983) has the molecular formula C8H7F3N2O4 and a molecular weight of 252.15 g/mol. Its IUPAC name is (2S)-2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid
PubChem CID110834983
Molecular FormulaC8H7F3N2O4
Molecular Weight252.15 g/mol
Exact Mass252.04
IUPAC Name(2S)-2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid
SMILESC[C@H](NC(=O)c1conc1C(F)(F)F)C(=O)O
InChIInChI=1S/C8H7F3N2O4/c1-3(7(15)16)12-6(14)4-2-17-13-5(4)8(9,10)11/h2-3H,1H3,(H,12,14)(H,15,16)/t3-/m0/s1
InChIKeyZZGGBLBXMJIWFI-VKHMYHEASA-N
XLogP0.90
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid (CID 110834983) is (2S)-2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid is C[C@H](NC(=O)c1conc1C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid?
The InChIKey is ZZGGBLBXMJIWFI-VKHMYHEASA-N. The full InChI is InChI=1S/C8H7F3N2O4/c1-3(7(15)16)12-6(14)4-2-17-13-5(4)8(9,10)11/h2-3H,1H3,(H,12,14)(H,15,16)/t3-/m0/s1.
What are the key properties of (2S)-2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid?
(2S)-2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid has a molecular weight of 252.15 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(trifluoromethyl)-1,2-oxazole-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 110834983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).