methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate

C22H28F3NO7 — CID 162417628

IUPACmethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(CC(=O)c1cccc(C(F)(F)F)c1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H28F3NO7/c1-20(2,3)32-18(29)26(19(30)33-21(4,5)6)15(17(28)31-7)12-16(27)13-9-8-10-14(11-13)22(23,24)25/h8-11,15H,12H2,1-7H3
InChIKeyCDKASCDSTWYCDW-UHFFFAOYSA-N
MW475.46 g/mol
LogP4.99
Rot. Bonds5

About methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate

methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate (PubChem CID 162417628) has the molecular formula C22H28F3NO7 and a molecular weight of 475.46 g/mol. Its IUPAC name is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
PubChem CID162417628
Molecular FormulaC22H28F3NO7
Molecular Weight475.46 g/mol
Exact Mass475.18
IUPAC Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
SMILESCOC(=O)C(CC(=O)c1cccc(C(F)(F)F)c1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H28F3NO7/c1-20(2,3)32-18(29)26(19(30)33-21(4,5)6)15(17(28)31-7)12-16(27)13-9-8-10-14(11-13)22(23,24)25/h8-11,15H,12H2,1-7H3
InChIKeyCDKASCDSTWYCDW-UHFFFAOYSA-N
XLogP4.99
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-acetamido-4-(2-fluorophenyl)-4-oxobutanoate
CID 101537423
methyl (2S)-2-acetamido-4-oxo-4-[4-(trifluoromethyl)phenyl]butanoate
CID 101537425
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate
CID 135086708
tert-butyl (2S)-4-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 146166620
Methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(4-fluorophenyl)-4-oxobutanoate
CID 162417627
methyl (2S)-2-[(2-oxo-2-phenylacetyl)-(trifluoromethyl)amino]-3-phenylpropanoate
CID 176438394
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoate
CID 15234705
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]propanoate
CID 59658356
Methyl 3-[4-(4,4-difluoro-3-oxobutanoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59658436
Methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 67370689
methyl (2S)-5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 67370692
2-[Acetyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(3,4-difluorophenyl)-5-oxopentanoic acid
CID 67458712

Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate?
The IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate (CID 162417628) is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate.
What is the SMILES notation for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate?
The canonical SMILES for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate is COC(=O)C(CC(=O)c1cccc(C(F)(F)F)c1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate?
The InChIKey is CDKASCDSTWYCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO7/c1-20(2,3)32-18(29)26(19(30)33-21(4,5)6)15(17(28)31-7)12-16(27)13-9-8-10-14(11-13)22(23,24)25/h8-11,15H,12H2,1-7H3.
What are the key properties of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate?
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate has a molecular weight of 475.46 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate is sourced from PubChem (CID 162417628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).