2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid

C29H26F2N2O6 — CID 90310367

IUPAC2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid
SMILESCc1noc(-c2ccc(-c3cc(F)c(OC(C)(C)C(=O)O)c(F)c3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C29H26F2N2O6/c1-16-24(32-28(36)37-17(2)18-8-6-5-7-9-18)25(39-33-16)20-12-10-19(11-13-20)21-14-22(30)26(23(31)15-21)38-29(3,4)27(34)35/h5-15,17H,1-4H3,(H,32,36)(H,34,35)/t17-/m1/s1
InChIKeyIOUBMXHCEHCFDK-QGZVFWFLSA-N
MW536.53 g/mol
LogP7.15
Rot. Bonds8

About 2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid

2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid (PubChem CID 90310367) has the molecular formula C29H26F2N2O6 and a molecular weight of 536.53 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid
PubChem CID90310367
Molecular FormulaC29H26F2N2O6
Molecular Weight536.53 g/mol
Exact Mass536.18
IUPAC Name2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid
SMILESCc1noc(-c2ccc(-c3cc(F)c(OC(C)(C)C(=O)O)c(F)c3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C29H26F2N2O6/c1-16-24(32-28(36)37-17(2)18-8-6-5-7-9-18)25(39-33-16)20-12-10-19(11-13-20)21-14-22(30)26(23(31)15-21)38-29(3,4)27(34)35/h5-15,17H,1-4H3,(H,32,36)(H,34,35)/t17-/m1/s1
InChIKeyIOUBMXHCEHCFDK-QGZVFWFLSA-N
XLogP7.15
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.53
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid
CID 90298637
4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]benzoic acid
CID 67352405
3-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyrazine-2-carboxylic acid
CID 90299033
1-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90298890
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
4-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]pyridine-3-carboxylic acid
CID 90299116
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
3-fluoro-2-[2-fluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid
CID 90298464
3-fluoro-2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]benzoic acid
CID 90298507
1-phenylethyl N-[5-[4-(chloromethyl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 90769298
3,3-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid
CID 90298823
[(1R)-1-phenylethyl] N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 88993053

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid (CID 90310367) is 2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid is Cc1noc(-c2ccc(-c3cc(F)c(OC(C)(C)C(=O)O)c(F)c3)cc2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of 2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is IOUBMXHCEHCFDK-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H26F2N2O6/c1-16-24(32-28(36)37-17(2)18-8-6-5-7-9-18)25(39-33-16)20-12-10-19(11-13-20)21-14-22(30)26(23(31)15-21)38-29(3,4)27(34)35/h5-15,17H,1-4H3,(H,32,36)(H,34,35)/t17-/m1/s1.
What are the key properties of 2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 536.53 g/mol, XLogP of 7.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 90310367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).