2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid

C21H19FN2O6 — CID 46888966

IUPAC2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H19FN2O6/c1-28-21(27)24(11-19(25)26)10-14-3-2-4-18(9-14)29-12-17-13-30-20(23-17)15-5-7-16(22)8-6-15/h2-9,13H,10-12H2,1H3,(H,25,26)
InChIKeyNSZVZFDEDFPQKZ-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.71
Rot. Bonds8

About 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid

2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid (PubChem CID 46888966) has the molecular formula C21H19FN2O6 and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid
PubChem CID46888966
Molecular FormulaC21H19FN2O6
Molecular Weight414.39 g/mol
Exact Mass414.12
IUPAC Name2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(F)cc3)n2)c1
InChIInChI=1S/C21H19FN2O6/c1-28-21(27)24(11-19(25)26)10-14-3-2-4-18(9-14)29-12-17-13-30-20(23-17)15-5-7-16(22)8-6-15/h2-9,13H,10-12H2,1H3,(H,25,26)
InChIKeyNSZVZFDEDFPQKZ-UHFFFAOYSA-N
XLogP3.71
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

Bms-687453
CID 16725047
Glycine, N-((5-((2-(4-chlorophenyl)-5-methyl-4-oxazolyl)methoxy)-2-fluorophenyl)methyl)-N-(methoxycarbonyl)-
CID 16727109
N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-[(4-methylphenoxy)carbonyl]glycine
CID 45254002
Ave-8134
CID 11625114
{3-[(5-Methyl-2-Phenyl-1,3-Oxazol-4-Yl)methoxy]phenyl}methanol
CID 11140977
(2R)-2-[4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]phenoxy]propanoic acid
CID 137640612
(2S)-2-[4-[[4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]phenoxy]propanoic acid
CID 137653711
4-{[2-(4-Fluorophenyl)-1,3-oxazol-4-yl]acetyl}morpholine
CID 3244402
2-((3-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)(4-phenoxybenzyl)amino)acetic acid
CID 9959189
(3R,4S)-1-ethoxycarbonyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 9982519
(3R,4S)-1-ethoxycarbonyl-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 10005877
2-[(3R,4R)-1-ethoxycarbonyl-4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidin-3-yl]acetic acid
CID 10073789

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid?
The IUPAC name of 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid (CID 46888966) is 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid is COC(=O)N(CC(=O)O)Cc1cccc(OCc2coc(-c3ccc(F)cc3)n2)c1.
What is the InChIKey of 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid?
The InChIKey is NSZVZFDEDFPQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O6/c1-28-21(27)24(11-19(25)26)10-14-3-2-4-18(9-14)29-12-17-13-30-20(23-17)15-5-7-16(22)8-6-15/h2-9,13H,10-12H2,1H3,(H,25,26).
What are the key properties of 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid?
2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid has a molecular weight of 414.39 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid is sourced from PubChem (CID 46888966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).