2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid

C28H24ClFN2O7 — CID 46889074

IUPAC2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid
SMILESCOc1cc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)ccc1F
InChIInChI=1S/C28H24ClFN2O7/c1-17(32(14-26(33)34)28(35)39-23-10-11-24(30)25(13-23)36-2)19-4-3-5-22(12-19)37-15-21-16-38-27(31-21)18-6-8-20(29)9-7-18/h3-13,16-17H,14-15H2,1-2H3,(H,33,34)/t17-/m0/s1
InChIKeyTWMQFZUKMKLRTL-KRWDZBQOSA-N
MW554.96 g/mol
LogP6.37
Rot. Bonds10

About 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid

2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid (PubChem CID 46889074) has the molecular formula C28H24ClFN2O7 and a molecular weight of 554.96 g/mol. Its IUPAC name is 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid.

Molecular Properties

Compound Name2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid
PubChem CID46889074
Molecular FormulaC28H24ClFN2O7
Molecular Weight554.96 g/mol
Exact Mass554.13
IUPAC Name2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid
SMILESCOc1cc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)ccc1F
InChIInChI=1S/C28H24ClFN2O7/c1-17(32(14-26(33)34)28(35)39-23-10-11-24(30)25(13-23)36-2)19-4-3-5-22(12-19)37-15-21-16-38-27(31-21)18-6-8-20(29)9-7-18/h3-13,16-17H,14-15H2,1-2H3,(H,33,34)/t17-/m0/s1
InChIKeyTWMQFZUKMKLRTL-KRWDZBQOSA-N
XLogP6.37
TPSA111.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.96
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid with MolForge

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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
2-[[3-[[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-5-fluorophenyl]methyl-methoxycarbonylamino]acetic acid
CID 23649183
2-((3-((2-(4-Chlorophenyl)-5-methyloxazol-4-yl)methoxy)benzyl)(cyclohexyloxycarbonyl)amino)acetic acid
CID 46196683
2-((3-((2-(4-Chlorophenyl)-5-methyloxazol-4-yl)methoxy)benzyl)(cyclopentyloxycarbonyl)amino)acetic acid
CID 46196684
2-((3-((2-(4-Chlorophenyl)-5-methyloxazol-4-yl)methoxy)benzyl)(cyclobutoxycarbonyl)amino)acetic acid
CID 46196685
2-((3-((2-(4-Chlorophenyl)-5-methyloxazol-4-yl)methoxy)benzyl)((cyclopropylmethoxy)carbonyl)amino)acetic acid
CID 46196686
2-((3-((2-(4-Chlorophenyl)-5-methyloxazol-4-yl)methoxy)benzyl)(propoxycarbonyl)amino)acetic acid
CID 46196687
2-[[4-[[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid
CID 46197995
2-[[3-[2-[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid
CID 46197996
2-[[3-[[2-(4-Chlorophenyl)-4-methyl-1,3-oxazol-5-yl]methoxy]phenyl]methyl-(4-methylphenoxy)carbonylamino]acetic acid
CID 46198106

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid?
The IUPAC name of 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid (CID 46889074) is 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid.
What is the SMILES notation for 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid?
The canonical SMILES for 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid is COc1cc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)ccc1F.
What is the InChIKey of 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid?
The InChIKey is TWMQFZUKMKLRTL-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H24ClFN2O7/c1-17(32(14-26(33)34)28(35)39-23-10-11-24(30)25(13-23)36-2)19-4-3-5-22(12-19)37-15-21-16-38-27(31-21)18-6-8-20(29)9-7-18/h3-13,16-17H,14-15H2,1-2H3,(H,33,34)/t17-/m0/s1.
What are the key properties of 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid?
2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid has a molecular weight of 554.96 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-(4-fluoro-3-methoxyphenoxy)carbonylamino]acetic acid is sourced from PubChem (CID 46889074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).