(2S)-2-amino-4-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]butanoic acid

C13H13FN2O4 — CID 70081480

IUPAC(2S)-2-amino-4-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]butanoic acid
SMILESN[C@@H](CCc1c(-c2ccc(F)cc2)o[nH]c1=O)C(=O)O
InChIInChI=1S/C13H13FN2O4/c14-8-3-1-7(2-4-8)11-9(12(17)16-20-11)5-6-10(15)13(18)19/h1-4,10H,5-6,15H2,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyHGBOOTHJJZMTMD-JTQLQIEISA-N
MW280.25 g/mol
LogP1.12
Rot. Bonds5

About (2S)-2-amino-4-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]butanoic acid

(2S)-2-amino-4-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]butanoic acid (PubChem CID 70081480) has the molecular formula C13H13FN2O4 and a molecular weight of 280.25 g/mol. Its IUPAC name is (2S)-2-amino-4-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]butanoic acid
PubChem CID70081480
Molecular FormulaC13H13FN2O4
Molecular Weight280.25 g/mol
Exact Mass280.09
IUPAC Name(2S)-2-amino-4-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]butanoic acid
SMILESN[C@@H](CCc1c(-c2ccc(F)cc2)o[nH]c1=O)C(=O)O
InChIInChI=1S/C13H13FN2O4/c14-8-3-1-7(2-4-8)11-9(12(17)16-20-11)5-6-10(15)13(18)19/h1-4,10H,5-6,15H2,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyHGBOOTHJJZMTMD-JTQLQIEISA-N
XLogP1.12
TPSA109.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]butanoic acid (CID 70081480) is (2S)-2-amino-4-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]butanoic acid is N[C@@H](CCc1c(-c2ccc(F)cc2)o[nH]c1=O)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]butanoic acid?
The InChIKey is HGBOOTHJJZMTMD-JTQLQIEISA-N. The full InChI is InChI=1S/C13H13FN2O4/c14-8-3-1-7(2-4-8)11-9(12(17)16-20-11)5-6-10(15)13(18)19/h1-4,10H,5-6,15H2,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-4-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]butanoic acid?
(2S)-2-amino-4-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]butanoic acid has a molecular weight of 280.25 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[5-(4-fluorophenyl)-3-oxo-1,2-oxazol-4-yl]butanoic acid is sourced from PubChem (CID 70081480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).