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

C29H26F2N2O5S — CID 90298637

IUPAC2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid
SMILESCc1nsc(-c2ccc(-c3cc(F)c(OC(C)(C)C(=O)O)c(F)c3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C29H26F2N2O5S/c1-16-24(32-28(36)37-17(2)18-8-6-5-7-9-18)26(39-33-16)20-12-10-19(11-13-20)21-14-22(30)25(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
InChIKeyPAHMRQNFNMOVGZ-QGZVFWFLSA-N
MW552.60 g/mol
LogP7.62
Rot. Bonds8

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

2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid (PubChem CID 90298637) has the molecular formula C29H26F2N2O5S and a molecular weight of 552.60 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-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-thiazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid
PubChem CID90298637
Molecular FormulaC29H26F2N2O5S
Molecular Weight552.60 g/mol
Exact Mass552.15
IUPAC Name2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid
SMILESCc1nsc(-c2ccc(-c3cc(F)c(OC(C)(C)C(=O)O)c(F)c3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C29H26F2N2O5S/c1-16-24(32-28(36)37-17(2)18-8-6-5-7-9-18)26(39-33-16)20-12-10-19(11-13-20)21-14-22(30)25(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
InChIKeyPAHMRQNFNMOVGZ-QGZVFWFLSA-N
XLogP7.62
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.60
LogP ≤ 57.62
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-oxazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid
CID 90310367
2-methyl-2-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]phenyl]phenyl]propanoic acid
CID 78058045
methyl 1-[4-[4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 89452967
[(1R)-2-methyl-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]propyl] formate
CID 89449213
methyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopentane-1-carboxylate
CID 71266464
1-phenylethyl N-[3-methyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,2-thiazol-4-yl]carbamate
CID 123276904
methyl 1-[4-[2,5-difluoro-4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264687
2-[2,5-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-thiazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenyl]acetic acid
CID 123373619
methyl 2-[4-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-2-fluorophenyl]acetate
CID 78057800
methyl 2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]-1-bicyclo[2.2.2]octanyl]acetate
CID 90299162
[(1R)-1-phenylethyl] N-(3-methyl-5-thieno[3,2-b]thiophen-5-yl-1,2-thiazol-4-yl)carbamate
CID 90310430
[(1R)-1-phenylethyl] N-[5-(5-bromothieno[3,2-b]thiophen-2-yl)-3-methyl-1,2-thiazol-4-yl]carbamate
CID 90310442

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-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-thiazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid (CID 90298637) is 2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-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-thiazol-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-thiazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid is Cc1nsc(-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-thiazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is PAHMRQNFNMOVGZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H26F2N2O5S/c1-16-24(32-28(36)37-17(2)18-8-6-5-7-9-18)26(39-33-16)20-12-10-19(11-13-20)21-14-22(30)25(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-thiazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid?
2-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 552.60 g/mol, XLogP of 7.62, 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-thiazol-5-yl]phenyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 90298637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).