3-(2,6-difluorophenyl)-2-[[4-[4-[[1-(2-fluorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]propanoic acid

C29H24F3N3O6 — CID 172864401

IUPAC3-(2,6-difluorophenyl)-2-[[4-[4-[[1-(2-fluorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]propanoic acid
SMILESCC(OC(=O)NCc1conc1-c1ccc(C(=O)NC(Cc2c(F)cccc2F)C(=O)O)cc1)c1ccccc1F
InChIInChI=1S/C29H24F3N3O6/c1-16(20-5-2-3-6-22(20)30)41-29(39)33-14-19-15-40-35-26(19)17-9-11-18(12-10-17)27(36)34-25(28(37)38)13-21-23(31)7-4-8-24(21)32/h2-12,15-16,25H,13-14H2,1H3,(H,33,39)(H,34,36)(H,37,38)
InChIKeyZUENEMRLXLTGOS-UHFFFAOYSA-N
MW567.52 g/mol
LogP5.17
Rot. Bonds10

About 3-(2,6-difluorophenyl)-2-[[4-[4-[[1-(2-fluorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]propanoic acid

3-(2,6-difluorophenyl)-2-[[4-[4-[[1-(2-fluorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]propanoic acid (PubChem CID 172864401) has the molecular formula C29H24F3N3O6 and a molecular weight of 567.52 g/mol. Its IUPAC name is 3-(2,6-difluorophenyl)-2-[[4-[4-[[1-(2-fluorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(2,6-difluorophenyl)-2-[[4-[4-[[1-(2-fluorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]propanoic acid
PubChem CID172864401
Molecular FormulaC29H24F3N3O6
Molecular Weight567.52 g/mol
Exact Mass567.16
IUPAC Name3-(2,6-difluorophenyl)-2-[[4-[4-[[1-(2-fluorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]propanoic acid
SMILESCC(OC(=O)NCc1conc1-c1ccc(C(=O)NC(Cc2c(F)cccc2F)C(=O)O)cc1)c1ccccc1F
InChIInChI=1S/C29H24F3N3O6/c1-16(20-5-2-3-6-22(20)30)41-29(39)33-14-19-15-40-35-26(19)17-9-11-18(12-10-17)27(36)34-25(28(37)38)13-21-23(31)7-4-8-24(21)32/h2-12,15-16,25H,13-14H2,1H3,(H,33,39)(H,34,36)(H,37,38)
InChIKeyZUENEMRLXLTGOS-UHFFFAOYSA-N
XLogP5.17
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-cyclopropylpropanoic acid
CID 172789011
2-[[4-[4-[[1-(2-chlorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]-3-(3-cyanophenyl)propanoic acid
CID 172846929
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 90428450
2-[4-[4-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]acetic acid
CID 66964029
2-[4-[4-[4-[[(1R)-1-(2-fluorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]phenyl]propanoic acid
CID 50923402
(2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426963
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid
CID 90428293
2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426965
3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
CID 90427069
2-benzamido-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 3511443
4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid
CID 90426789
N-(2-hydroxyethyl)-4-(3-phenyl-1,2-oxazol-4-yl)benzamide
CID 58833396

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluorophenyl)-2-[[4-[4-[[1-(2-fluorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-(2,6-difluorophenyl)-2-[[4-[4-[[1-(2-fluorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]propanoic acid (CID 172864401) is 3-(2,6-difluorophenyl)-2-[[4-[4-[[1-(2-fluorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-(2,6-difluorophenyl)-2-[[4-[4-[[1-(2-fluorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-(2,6-difluorophenyl)-2-[[4-[4-[[1-(2-fluorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]propanoic acid is CC(OC(=O)NCc1conc1-c1ccc(C(=O)NC(Cc2c(F)cccc2F)C(=O)O)cc1)c1ccccc1F.
What is the InChIKey of 3-(2,6-difluorophenyl)-2-[[4-[4-[[1-(2-fluorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]propanoic acid?
The InChIKey is ZUENEMRLXLTGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O6/c1-16(20-5-2-3-6-22(20)30)41-29(39)33-14-19-15-40-35-26(19)17-9-11-18(12-10-17)27(36)34-25(28(37)38)13-21-23(31)7-4-8-24(21)32/h2-12,15-16,25H,13-14H2,1H3,(H,33,39)(H,34,36)(H,37,38).
What are the key properties of 3-(2,6-difluorophenyl)-2-[[4-[4-[[1-(2-fluorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]propanoic acid?
3-(2,6-difluorophenyl)-2-[[4-[4-[[1-(2-fluorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]propanoic acid has a molecular weight of 567.52 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluorophenyl)-2-[[4-[4-[[1-(2-fluorophenyl)ethoxycarbonylamino]methyl]-1,2-oxazol-3-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 172864401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).