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

C30H43F2NO5Si — CID 19037396

IUPAC4-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(F)cc1)C(CC(Cc1ccc(F)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H43F2NO5Si/c1-29(2,3)37-28(36)33-25(18-21-11-15-24(32)16-12-21)26(38-39(7,8)30(4,5)6)19-22(27(34)35)17-20-9-13-23(31)14-10-20/h9-16,22,25-26H,17-19H2,1-8H3,(H,33,36)(H,34,35)
InChIKeyQJTNAANCFCTHTR-UHFFFAOYSA-N
MW563.76 g/mol
LogP7.12
Rot. Bonds11

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

4-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (PubChem CID 19037396) has the molecular formula C30H43F2NO5Si and a molecular weight of 563.76 g/mol. Its IUPAC name is 4-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name4-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
PubChem CID19037396
Molecular FormulaC30H43F2NO5Si
Molecular Weight563.76 g/mol
Exact Mass563.29
IUPAC Name4-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(F)cc1)C(CC(Cc1ccc(F)cc1)C(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C30H43F2NO5Si/c1-29(2,3)37-28(36)33-25(18-21-11-15-24(32)16-12-21)26(38-39(7,8)30(4,5)6)19-22(27(34)35)17-20-9-13-23(31)14-10-20/h9-16,22,25-26H,17-19H2,1-8H3,(H,33,36)(H,34,35)
InChIKeyQJTNAANCFCTHTR-UHFFFAOYSA-N
XLogP7.12
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.76
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The IUPAC name of 4-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid (CID 19037396) is 4-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid.
What is the SMILES notation for 4-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The canonical SMILES for 4-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is CC(C)(C)OC(=O)NC(Cc1ccc(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-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
The InChIKey is QJTNAANCFCTHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43F2NO5Si/c1-29(2,3)37-28(36)33-25(18-21-11-15-24(32)16-12-21)26(38-39(7,8)30(4,5)6)19-22(27(34)35)17-20-9-13-23(31)14-10-20/h9-16,22,25-26H,17-19H2,1-8H3,(H,33,36)(H,34,35).
What are the key properties of 4-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid?
4-[tert-butyl(dimethyl)silyl]oxy-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid has a molecular weight of 563.76 g/mol, XLogP of 7.12, 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-6-(4-fluorophenyl)-2-[(4-fluorophenyl)methyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid is sourced from PubChem (CID 19037396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).