4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid

C31H43F4NO5Si — CID 19037371

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(CC(Cc1ccc(F)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H43F4NO5Si/c1-29(2,3)40-28(39)36-25(18-21-9-13-23(14-10-21)31(33,34)35)26(41-42(7,8)30(4,5)6)19-22(27(37)38)17-20-11-15-24(32)16-12-20/h9-16,22,25-26H,17-19H2,1-8H3,(H,36,39)(H,37,38)
InChIKeyCOKJMVUCLXIPEV-UHFFFAOYSA-N
MW613.77 g/mol
LogP8.00
Rot. Bonds11

About 4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid

4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid (PubChem CID 19037371) has the molecular formula C31H43F4NO5Si and a molecular weight of 613.77 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid
PubChem CID19037371
Molecular FormulaC31H43F4NO5Si
Molecular Weight613.77 g/mol
Exact Mass613.28
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(CC(Cc1ccc(F)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H43F4NO5Si/c1-29(2,3)40-28(39)36-25(18-21-9-13-23(14-10-21)31(33,34)35)26(41-42(7,8)30(4,5)6)19-22(27(37)38)17-20-11-15-24(32)16-12-20/h9-16,22,25-26H,17-19H2,1-8H3,(H,36,39)(H,37,38)
InChIKeyCOKJMVUCLXIPEV-UHFFFAOYSA-N
XLogP8.00
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.77
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid (CID 19037371) is 4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(C(F)(F)F)cc1)C(CC(Cc1ccc(F)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid?
The InChIKey is COKJMVUCLXIPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43F4NO5Si/c1-29(2,3)40-28(39)36-25(18-21-9-13-23(14-10-21)31(33,34)35)26(41-42(7,8)30(4,5)6)19-22(27(37)38)17-20-11-15-24(32)16-12-20/h9-16,22,25-26H,17-19H2,1-8H3,(H,36,39)(H,37,38).
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid?
4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid has a molecular weight of 613.77 g/mol, XLogP of 8.00, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-(trifluoromethyl)phenyl]hexanoic acid is sourced from PubChem (CID 19037371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).