tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate

C30H39F3N2O7 — CID 18521746

IUPACtert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate
SMILESCN(C(=O)C(F)(F)F)c1ccc(CCN(CC(COc2ccccc2)OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H39F3N2O7/c1-28(2,3)41-26(37)35(18-17-21-13-15-22(16-14-21)34(7)25(36)30(31,32)33)19-24(40-27(38)42-29(4,5)6)20-39-23-11-9-8-10-12-23/h8-16,24H,17-20H2,1-7H3
InChIKeyUVZZMIFHRDFAEW-UHFFFAOYSA-N
MW596.64 g/mol
LogP6.39
Rot. Bonds10

About tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate

tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate (PubChem CID 18521746) has the molecular formula C30H39F3N2O7 and a molecular weight of 596.64 g/mol. Its IUPAC name is tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate
PubChem CID18521746
Molecular FormulaC30H39F3N2O7
Molecular Weight596.64 g/mol
Exact Mass596.27
IUPAC Nametert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate
SMILESCN(C(=O)C(F)(F)F)c1ccc(CCN(CC(COc2ccccc2)OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C30H39F3N2O7/c1-28(2,3)41-26(37)35(18-17-21-13-15-22(16-14-21)34(7)25(36)30(31,32)33)19-24(40-27(38)42-29(4,5)6)20-39-23-11-9-8-10-12-23/h8-16,24H,17-20H2,1-7H3
InChIKeyUVZZMIFHRDFAEW-UHFFFAOYSA-N
XLogP6.39
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate with MolForge

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Related Compounds

tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
CID 54547220
tert-butyl N-[(2S)-2-hydroxy-3-phenoxypropyl]-N-[2-[4-(phenylcarbamothioylamino)phenyl]ethyl]carbamate
CID 139753750
2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenoxy]acetic acid
CID 67874563
tert-butyl N-[2-[4-[[2-(2-amino-1,3-thiazol-4-yl)-2-oxoacetyl]amino]phenyl]ethyl]-N-(2-hydroxy-3-phenoxypropyl)carbamate
CID 57278859
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
tert-butyl N-methyl-N-[2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]ethyl]carbamate
CID 11718487
tert-butyl N-[2-methoxy-3-[2-(3-phenylpropanoyl)phenoxy]propyl]-N-propylcarbamate;hydrochloride
CID 16638078
[1-[4-(2-methoxyethyl)phenoxy]-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propan-2-yl] acetate
CID 54266870
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
tert-butyl N-[2-[4-[4-[tert-butyl(dimethyl)silyl]oxy-N-methylanilino]phenyl]ethyl]-N-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]carbamate
CID 24823788
6-[4-[2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]pyridine-3-carboxylic acid
CID 141102959
[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]oxy-3-phenoxypropan-2-yl] acetate
CID 11759173

Frequently Asked Questions

What is the IUPAC name of tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate?
The IUPAC name of tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate (CID 18521746) is tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate?
The canonical SMILES for tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate is CN(C(=O)C(F)(F)F)c1ccc(CCN(CC(COc2ccccc2)OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate?
The InChIKey is UVZZMIFHRDFAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39F3N2O7/c1-28(2,3)41-26(37)35(18-17-21-13-15-22(16-14-21)34(7)25(36)30(31,32)33)19-24(40-27(38)42-29(4,5)6)20-39-23-11-9-8-10-12-23/h8-16,24H,17-20H2,1-7H3.
What are the key properties of tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate?
tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate has a molecular weight of 596.64 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonyl-[2-[4-[methyl-(2,2,2-trifluoroacetyl)amino]phenyl]ethyl]amino]-3-phenoxypropan-2-yl] carbonate is sourced from PubChem (CID 18521746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).