tert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate

C27H33N3O5 — CID 91108048

IUPACtert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate
SMILESCC(C)(C)OC(=O)CNc1cc(Oc2ccc3cccc(NC(=O)OC(C)(C)C)c3c2)ccc1N
InChIInChI=1S/C27H33N3O5/c1-26(2,3)34-24(31)16-29-23-15-19(12-13-21(23)28)33-18-11-10-17-8-7-9-22(20(17)14-18)30-25(32)35-27(4,5)6/h7-15,29H,16,28H2,1-6H3,(H,30,32)
InChIKeyXIMXLTMDOQYXAL-UHFFFAOYSA-N
MW479.58 g/mol
LogP6.31
Rot. Bonds6

About tert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate

tert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate (PubChem CID 91108048) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate
PubChem CID91108048
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Nametert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate
SMILESCC(C)(C)OC(=O)CNc1cc(Oc2ccc3cccc(NC(=O)OC(C)(C)C)c3c2)ccc1N
InChIInChI=1S/C27H33N3O5/c1-26(2,3)34-24(31)16-29-23-15-19(12-13-21(23)28)33-18-11-10-17-8-7-9-22(20(17)14-18)30-25(32)35-27(4,5)6/h7-15,29H,16,28H2,1-6H3,(H,30,32)
InChIKeyXIMXLTMDOQYXAL-UHFFFAOYSA-N
XLogP6.31
TPSA111.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[7-[4-amino-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]naphthalen-1-yl]carbamic acid
CID 68565337
tert-butyl N-methyl-N-[5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxy-2-nitrophenyl]carbamate
CID 174390176
tert-butyl N-(6-methoxynaphthalen-1-yl)carbamate
CID 12843045
tert-butyl N-[7-(propan-2-ylcarbamoyl)naphthalen-1-yl]carbamate
CID 150294769
tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69487918
[2-(4-aminophenoxy)-6-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] butanoate
CID 69163314
naphthalen-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 57153097
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
ethyl N-[2-amino-5-(3-aminophenoxy)phenyl]carbamate
CID 154174039
methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophene-2-carboxylate
CID 142499829
tert-butyl N-[(2S)-1-(2-amino-5-phenoxyanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 169083439
tert-butyl N-(2-amino-3-methylphenyl)carbamate
CID 76849218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate?
The IUPAC name of tert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate (CID 91108048) is tert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate.
What is the SMILES notation for tert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate?
The canonical SMILES for tert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate is CC(C)(C)OC(=O)CNc1cc(Oc2ccc3cccc(NC(=O)OC(C)(C)C)c3c2)ccc1N.
What is the InChIKey of tert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate?
The InChIKey is XIMXLTMDOQYXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-26(2,3)34-24(31)16-29-23-15-19(12-13-21(23)28)33-18-11-10-17-8-7-9-22(20(17)14-18)30-25(32)35-27(4,5)6/h7-15,29H,16,28H2,1-6H3,(H,30,32).
What are the key properties of tert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate?
tert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate has a molecular weight of 479.58 g/mol, XLogP of 6.31, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-5-[8-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyanilino]acetate is sourced from PubChem (CID 91108048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).