(2S)-2-amino-3-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanoic acid

C13H11F3N2O4 — CID 70284110

IUPAC(2S)-2-amino-3-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanoic acid
SMILESN[C@@H](Cc1c(-c2ccc(C(F)(F)F)cc2)o[nH]c1=O)C(=O)O
InChIInChI=1S/C13H11F3N2O4/c14-13(15,16)7-3-1-6(2-4-7)10-8(11(19)18-22-10)5-9(17)12(20)21/h1-4,9H,5,17H2,(H,18,19)(H,20,21)/t9-/m0/s1
InChIKeyPSISXPDALZLKHO-VIFPVBQESA-N
MW316.24 g/mol
LogP1.61
Rot. Bonds4

About (2S)-2-amino-3-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanoic acid

(2S)-2-amino-3-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanoic acid (PubChem CID 70284110) has the molecular formula C13H11F3N2O4 and a molecular weight of 316.24 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanoic acid
PubChem CID70284110
Molecular FormulaC13H11F3N2O4
Molecular Weight316.24 g/mol
Exact Mass316.07
IUPAC Name(2S)-2-amino-3-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanoic acid
SMILESN[C@@H](Cc1c(-c2ccc(C(F)(F)F)cc2)o[nH]c1=O)C(=O)O
InChIInChI=1S/C13H11F3N2O4/c14-13(15,16)7-3-1-6(2-4-7)10-8(11(19)18-22-10)5-9(17)12(20)21/h1-4,9H,5,17H2,(H,18,19)(H,20,21)/t9-/m0/s1
InChIKeyPSISXPDALZLKHO-VIFPVBQESA-N
XLogP1.61
TPSA109.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-3-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanoic acid (CID 70284110) is (2S)-2-amino-3-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanoic acid is N[C@@H](Cc1c(-c2ccc(C(F)(F)F)cc2)o[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanoic acid?
The InChIKey is PSISXPDALZLKHO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H11F3N2O4/c14-13(15,16)7-3-1-6(2-4-7)10-8(11(19)18-22-10)5-9(17)12(20)21/h1-4,9H,5,17H2,(H,18,19)(H,20,21)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanoic acid?
(2S)-2-amino-3-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanoic acid has a molecular weight of 316.24 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-oxo-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-4-yl]propanoic acid is sourced from PubChem (CID 70284110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).