3-[[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]carbamoyl-methylamino]propanoic acid

C15H16FN3O4 — CID 122092103

IUPAC3-[[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]carbamoyl-methylamino]propanoic acid
SMILESCc1c(NC(=O)N(C)CCC(=O)O)noc1-c1ccccc1F
InChIInChI=1S/C15H16FN3O4/c1-9-13(10-5-3-4-6-11(10)16)23-18-14(9)17-15(22)19(2)8-7-12(20)21/h3-6H,7-8H2,1-2H3,(H,20,21)(H,17,18,22)
InChIKeyRRTLOYKSCSOUDM-UHFFFAOYSA-N
MW321.31 g/mol
LogP2.73
Rot. Bonds5

About 3-[[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]carbamoyl-methylamino]propanoic acid

3-[[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]carbamoyl-methylamino]propanoic acid (PubChem CID 122092103) has the molecular formula C15H16FN3O4 and a molecular weight of 321.31 g/mol. Its IUPAC name is 3-[[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]carbamoyl-methylamino]propanoic acid
PubChem CID122092103
Molecular FormulaC15H16FN3O4
Molecular Weight321.31 g/mol
Exact Mass321.11
IUPAC Name3-[[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]carbamoyl-methylamino]propanoic acid
SMILESCc1c(NC(=O)N(C)CCC(=O)O)noc1-c1ccccc1F
InChIInChI=1S/C15H16FN3O4/c1-9-13(10-5-3-4-6-11(10)16)23-18-14(9)17-15(22)19(2)8-7-12(20)21/h3-6H,7-8H2,1-2H3,(H,20,21)(H,17,18,22)
InChIKeyRRTLOYKSCSOUDM-UHFFFAOYSA-N
XLogP2.73
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]carbamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]carbamoyl-methylamino]propanoic acid (CID 122092103) is 3-[[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]carbamoyl-methylamino]propanoic acid is Cc1c(NC(=O)N(C)CCC(=O)O)noc1-c1ccccc1F.
What is the InChIKey of 3-[[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]carbamoyl-methylamino]propanoic acid?
The InChIKey is RRTLOYKSCSOUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O4/c1-9-13(10-5-3-4-6-11(10)16)23-18-14(9)17-15(22)19(2)8-7-12(20)21/h3-6H,7-8H2,1-2H3,(H,20,21)(H,17,18,22).
What are the key properties of 3-[[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]carbamoyl-methylamino]propanoic acid?
3-[[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]carbamoyl-methylamino]propanoic acid has a molecular weight of 321.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-fluorophenyl)-4-methyl-1,2-oxazol-3-yl]carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 122092103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).