3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-fluorophenyl]-3-(1,3-oxazol-2-yl)propanoic acid

C20H17FN2O4 — CID 129017305

IUPAC3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-fluorophenyl]-3-(1,3-oxazol-2-yl)propanoic acid
SMILESNC(=O)Cc1cccc(-c2cc(F)cc(C(CC(=O)O)c3ncco3)c2)c1
InChIInChI=1S/C20H17FN2O4/c21-16-9-14(13-3-1-2-12(6-13)7-18(22)24)8-15(10-16)17(11-19(25)26)20-23-4-5-27-20/h1-6,8-10,17H,7,11H2,(H2,22,24)(H,25,26)
InChIKeyRRLFDQVMUMWNCX-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.12
Rot. Bonds7

About 3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-fluorophenyl]-3-(1,3-oxazol-2-yl)propanoic acid

3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-fluorophenyl]-3-(1,3-oxazol-2-yl)propanoic acid (PubChem CID 129017305) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-fluorophenyl]-3-(1,3-oxazol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-fluorophenyl]-3-(1,3-oxazol-2-yl)propanoic acid
PubChem CID129017305
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-fluorophenyl]-3-(1,3-oxazol-2-yl)propanoic acid
SMILESNC(=O)Cc1cccc(-c2cc(F)cc(C(CC(=O)O)c3ncco3)c2)c1
InChIInChI=1S/C20H17FN2O4/c21-16-9-14(13-3-1-2-12(6-13)7-18(22)24)8-15(10-16)17(11-19(25)26)20-23-4-5-27-20/h1-6,8-10,17H,7,11H2,(H2,22,24)(H,25,26)
InChIKeyRRLFDQVMUMWNCX-UHFFFAOYSA-N
XLogP3.12
TPSA106.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-fluorophenyl]-3-(1,3-oxazol-2-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 3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-fluorophenyl]-3-(1,3-oxazol-2-yl)propanoic acid?
The IUPAC name of 3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-fluorophenyl]-3-(1,3-oxazol-2-yl)propanoic acid (CID 129017305) is 3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-fluorophenyl]-3-(1,3-oxazol-2-yl)propanoic acid.
What is the SMILES notation for 3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-fluorophenyl]-3-(1,3-oxazol-2-yl)propanoic acid?
The canonical SMILES for 3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-fluorophenyl]-3-(1,3-oxazol-2-yl)propanoic acid is NC(=O)Cc1cccc(-c2cc(F)cc(C(CC(=O)O)c3ncco3)c2)c1.
What is the InChIKey of 3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-fluorophenyl]-3-(1,3-oxazol-2-yl)propanoic acid?
The InChIKey is RRLFDQVMUMWNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4/c21-16-9-14(13-3-1-2-12(6-13)7-18(22)24)8-15(10-16)17(11-19(25)26)20-23-4-5-27-20/h1-6,8-10,17H,7,11H2,(H2,22,24)(H,25,26).
What are the key properties of 3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-fluorophenyl]-3-(1,3-oxazol-2-yl)propanoic acid?
3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-fluorophenyl]-3-(1,3-oxazol-2-yl)propanoic acid has a molecular weight of 368.36 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(2-amino-2-oxoethyl)phenyl]-5-fluorophenyl]-3-(1,3-oxazol-2-yl)propanoic acid is sourced from PubChem (CID 129017305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).