tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate

C25H34N2O5 — CID 134225119

IUPACtert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1C(C)(C)c1cccc(O)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H34N2O5/c1-23(2,3)31-21(29)26-18-14-10-9-12-16(18)25(7,8)17-13-11-15-19(28)20(17)27-22(30)32-24(4,5)6/h9-15,28H,1-8H3,(H,26,29)(H,27,30)
InChIKeyUWYYTKQBRUOTOT-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.41
Rot. Bonds4

About tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate

tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate (PubChem CID 134225119) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate
PubChem CID134225119
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Nametert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1C(C)(C)c1cccc(O)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C25H34N2O5/c1-23(2,3)31-21(29)26-18-14-10-9-12-16(18)25(7,8)17-13-11-15-19(28)20(17)27-22(30)32-24(4,5)6/h9-15,28H,1-8H3,(H,26,29)(H,27,30)
InChIKeyUWYYTKQBRUOTOT-UHFFFAOYSA-N
XLogP6.41
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
3-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-methylbutanoic acid
CID 117494159
methyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 69368154
2-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]butanoic acid
CID 143731245
tert-butyl N-(2-ethynyl-3-fluorophenyl)carbamate
CID 162422240
tert-butyl N-[2-(2-methylphenyl)phenyl]carbamate
CID 22288328
methylidyne-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]azanium
CID 135026210
ethyl 2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-oxoacetate
CID 117494091
tert-butyl N-(2-hydroxy-3-methoxyphenyl)carbamate
CID 10955644
tert-butyl N-[2-(3-hydroxypent-1-en-4-yn-3-yl)phenyl]carbamate
CID 102500965
tert-butyl N-(3-fluoro-2-methoxyphenyl)carbamate
CID 121232357
tert-butyl N-(2-methyl-3-sulfamoylphenyl)carbamate
CID 65142606

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate (CID 134225119) is tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1C(C)(C)c1cccc(O)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate?
The InChIKey is UWYYTKQBRUOTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-23(2,3)31-21(29)26-18-14-10-9-12-16(18)25(7,8)17-13-11-15-19(28)20(17)27-22(30)32-24(4,5)6/h9-15,28H,1-8H3,(H,26,29)(H,27,30).
What are the key properties of tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate?
tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate has a molecular weight of 442.56 g/mol, XLogP of 6.41, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propan-2-yl]phenyl]carbamate is sourced from PubChem (CID 134225119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).