tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate

C25H30N2O5 — CID 70002215

IUPACtert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cc(NC(=O)OC(C)(C)C)c(N)cc1C#Cc1ccccc1
InChIInChI=1S/C25H30N2O5/c1-24(2,3)31-22(28)16-30-21-15-20(27-23(29)32-25(4,5)6)19(26)14-18(21)13-12-17-10-8-7-9-11-17/h7-11,14-15H,16,26H2,1-6H3,(H,27,29)
InChIKeyXXTKLKFTERLYLO-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.74
Rot. Bonds4

About tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate

tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate (PubChem CID 70002215) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate
PubChem CID70002215
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Nametert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1cc(NC(=O)OC(C)(C)C)c(N)cc1C#Cc1ccccc1
InChIInChI=1S/C25H30N2O5/c1-24(2,3)31-22(28)16-30-21-15-20(27-23(29)32-25(4,5)6)19(26)14-18(21)13-12-17-10-8-7-9-11-17/h7-11,14-15H,16,26H2,1-6H3,(H,27,29)
InChIKeyXXTKLKFTERLYLO-UHFFFAOYSA-N
XLogP4.74
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-amino-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-4-(2-phenylethynyl)phenyl]carbamate
CID 70002743
tert-butyl N-[2-amino-5-(2-phenylethynylsulfanyl)phenyl]carbamate
CID 141034856
tert-butyl N-[2-[[3-(3-iodophenyl)-3-oxopropanoyl]amino]-5-(2-methoxyethoxy)-4-(2-phenylethynyl)phenyl]carbamate
CID 86758210
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-nitro-2-(2-phenylethynyl)phenyl]methyl 2,2-dimethylpropanoate
CID 70003843
tert-butyl N-[2-amino-5-ethoxy-4-(trifluoromethyl)phenyl]carbamate
CID 67361421
tert-butyl N-(2-amino-4-phenyl-5-propylphenyl)carbamate
CID 91489697
tert-butyl N-(2-amino-5-cyanophenyl)carbamate
CID 18545768
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]but-3-ynoate
CID 134943764
tert-butyl 2-[4-bromo-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetate
CID 56593972
tert-butyl 2-[3-amino-4-(methylamino)phenoxy]acetate
CID 171627438
tert-butyl 2-[4-chloro-2-[2-[3-(dimethylcarbamoyl)phenyl]ethynyl]phenoxy]acetate
CID 58521976
tert-butyl N-[2-amino-5-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]carbamate
CID 69486686

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate (CID 70002215) is tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate is CC(C)(C)OC(=O)COc1cc(NC(=O)OC(C)(C)C)c(N)cc1C#Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate?
The InChIKey is XXTKLKFTERLYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-24(2,3)31-22(28)16-30-21-15-20(27-23(29)32-25(4,5)6)19(26)14-18(21)13-12-17-10-8-7-9-11-17/h7-11,14-15H,16,26H2,1-6H3,(H,27,29).
What are the key properties of tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate?
tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate has a molecular weight of 438.52 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate is sourced from PubChem (CID 70002215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).