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

C14H13F3N2O3 — CID 67370374

IUPAC(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]butanoic acid
SMILESCC[C@H](C(=O)O)c1ccc(Nc2nc(C(F)(F)F)co2)cc1
InChIInChI=1S/C14H13F3N2O3/c1-2-10(12(20)21)8-3-5-9(6-4-8)18-13-19-11(7-22-13)14(15,16)17/h3-7,10H,2H2,1H3,(H,18,19)(H,20,21)/t10-/m0/s1
InChIKeyTXQMJMMRZMWJII-JTQLQIEISA-N
MW314.26 g/mol
LogP4.02
Rot. Bonds5

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

(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]butanoic acid (PubChem CID 67370374) has the molecular formula C14H13F3N2O3 and a molecular weight of 314.26 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]butanoic acid
PubChem CID67370374
Molecular FormulaC14H13F3N2O3
Molecular Weight314.26 g/mol
Exact Mass314.09
IUPAC Name(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]butanoic acid
SMILESCC[C@H](C(=O)O)c1ccc(Nc2nc(C(F)(F)F)co2)cc1
InChIInChI=1S/C14H13F3N2O3/c1-2-10(12(20)21)8-3-5-9(6-4-8)18-13-19-11(7-22-13)14(15,16)17/h3-7,10H,2H2,1H3,(H,18,19)(H,20,21)/t10-/m0/s1
InChIKeyTXQMJMMRZMWJII-JTQLQIEISA-N
XLogP4.02
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]butanoic acid?
The IUPAC name of (2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]butanoic acid (CID 67370374) is (2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]butanoic acid.
What is the SMILES notation for (2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]butanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]butanoic acid is CC[C@H](C(=O)O)c1ccc(Nc2nc(C(F)(F)F)co2)cc1.
What is the InChIKey of (2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]butanoic acid?
The InChIKey is TXQMJMMRZMWJII-JTQLQIEISA-N. The full InChI is InChI=1S/C14H13F3N2O3/c1-2-10(12(20)21)8-3-5-9(6-4-8)18-13-19-11(7-22-13)14(15,16)17/h3-7,10H,2H2,1H3,(H,18,19)(H,20,21)/t10-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]butanoic acid?
(2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]butanoic acid has a molecular weight of 314.26 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[4-(trifluoromethyl)-1,3-oxazol-2-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 67370374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).