(5S,6S)-7-methoxy-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-(trifluoromethyl)phenyl]heptanoic acid

C22H31F3O5 — CID 91159304

IUPAC(5S,6S)-7-methoxy-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-(trifluoromethyl)phenyl]heptanoic acid
SMILESCOC[C@H](c1ccc(C(F)(F)F)cc1)[C@H](CCC(C)(C)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31F3O5/c1-20(2,3)30-18(26)16(11-12-21(4,5)19(27)28)17(13-29-6)14-7-9-15(10-8-14)22(23,24)25/h7-10,16-17H,11-13H2,1-6H3,(H,27,28)/t16-,17+/m0/s1
InChIKeySXYMFZOFWMQKJD-DLBZAZTESA-N
MW432.48 g/mol
LogP5.28
Rot. Bonds9

About (5S,6S)-7-methoxy-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-(trifluoromethyl)phenyl]heptanoic acid

(5S,6S)-7-methoxy-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-(trifluoromethyl)phenyl]heptanoic acid (PubChem CID 91159304) has the molecular formula C22H31F3O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is (5S,6S)-7-methoxy-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-(trifluoromethyl)phenyl]heptanoic acid.

Molecular Properties

Compound Name(5S,6S)-7-methoxy-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-(trifluoromethyl)phenyl]heptanoic acid
PubChem CID91159304
Molecular FormulaC22H31F3O5
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC Name(5S,6S)-7-methoxy-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-(trifluoromethyl)phenyl]heptanoic acid
SMILESCOC[C@H](c1ccc(C(F)(F)F)cc1)[C@H](CCC(C)(C)C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C22H31F3O5/c1-20(2,3)30-18(26)16(11-12-21(4,5)19(27)28)17(13-29-6)14-7-9-15(10-8-14)22(23,24)25/h7-10,16-17H,11-13H2,1-6H3,(H,27,28)/t16-,17+/m0/s1
InChIKeySXYMFZOFWMQKJD-DLBZAZTESA-N
XLogP5.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,6R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]non-7-enoic acid
CID 123485568
1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene
CID 177016674
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 25417845
2-[1-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5,5,5-trifluoropentanoic acid
CID 123201454
3-methoxy-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 62790379
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
3-methoxy-2-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 117245008
4-[(1R)-1-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]acetyl]amino]propyl]benzoic acid
CID 71203476
[(2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-(trifluoromethyl)phenyl]butyl] 2,2-dimethylpropanoate
CID 67144951
tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 44890957
methyl 4-amino-3-[4-(trifluoromethyl)phenyl]pentanoate
CID 66098530

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-7-methoxy-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-(trifluoromethyl)phenyl]heptanoic acid?
The IUPAC name of (5S,6S)-7-methoxy-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-(trifluoromethyl)phenyl]heptanoic acid (CID 91159304) is (5S,6S)-7-methoxy-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-(trifluoromethyl)phenyl]heptanoic acid.
What is the SMILES notation for (5S,6S)-7-methoxy-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-(trifluoromethyl)phenyl]heptanoic acid?
The canonical SMILES for (5S,6S)-7-methoxy-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-(trifluoromethyl)phenyl]heptanoic acid is COC[C@H](c1ccc(C(F)(F)F)cc1)[C@H](CCC(C)(C)C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (5S,6S)-7-methoxy-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-(trifluoromethyl)phenyl]heptanoic acid?
The InChIKey is SXYMFZOFWMQKJD-DLBZAZTESA-N. The full InChI is InChI=1S/C22H31F3O5/c1-20(2,3)30-18(26)16(11-12-21(4,5)19(27)28)17(13-29-6)14-7-9-15(10-8-14)22(23,24)25/h7-10,16-17H,11-13H2,1-6H3,(H,27,28)/t16-,17+/m0/s1.
What are the key properties of (5S,6S)-7-methoxy-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-(trifluoromethyl)phenyl]heptanoic acid?
(5S,6S)-7-methoxy-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-(trifluoromethyl)phenyl]heptanoic acid has a molecular weight of 432.48 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-7-methoxy-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-[4-(trifluoromethyl)phenyl]heptanoic acid is sourced from PubChem (CID 91159304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).