methyl (2S,3S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate

C22H22F5NO4 — CID 134952213

IUPACmethyl (2S,3S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](c1ccc(C(F)(F)F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C22H22F5NO4/c1-21(2,3)32-20(30)28-18(19(29)31-4)17(13-9-15(23)11-16(24)10-13)12-5-7-14(8-6-12)22(25,26)27/h5-11,17-18H,1-4H3,(H,28,30)/t17-,18-/m0/s1
InChIKeyKIQYQWNJPFGFSI-ROUUACIJSA-N
MW459.41 g/mol
LogP5.18
Rot. Bonds5

About methyl (2S,3S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate

methyl (2S,3S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 134952213) has the molecular formula C22H22F5NO4 and a molecular weight of 459.41 g/mol. Its IUPAC name is methyl (2S,3S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID134952213
Molecular FormulaC22H22F5NO4
Molecular Weight459.41 g/mol
Exact Mass459.15
IUPAC Namemethyl (2S,3S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](c1ccc(C(F)(F)F)cc1)c1cc(F)cc(F)c1
InChIInChI=1S/C22H22F5NO4/c1-21(2,3)32-20(30)28-18(19(29)31-4)17(13-9-15(23)11-16(24)10-13)12-5-7-14(8-6-12)22(25,26)27/h5-11,17-18H,1-4H3,(H,28,30)/t17-,18-/m0/s1
InChIKeyKIQYQWNJPFGFSI-ROUUACIJSA-N
XLogP5.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.41
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2S,3S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate (CID 134952213) is methyl (2S,3S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S,3S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2S,3S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](c1ccc(C(F)(F)F)cc1)c1cc(F)cc(F)c1.
What is the InChIKey of methyl (2S,3S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is KIQYQWNJPFGFSI-ROUUACIJSA-N. The full InChI is InChI=1S/C22H22F5NO4/c1-21(2,3)32-20(30)28-18(19(29)31-4)17(13-9-15(23)11-16(24)10-13)12-5-7-14(8-6-12)22(25,26)27/h5-11,17-18H,1-4H3,(H,28,30)/t17-,18-/m0/s1.
What are the key properties of methyl (2S,3S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl (2S,3S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 459.41 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 134952213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).