tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate

C21H26N2O5 — CID 89143806

IUPACtert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate
SMILESCN(C(=O)OCc1ccccc1)c1ccc(OCC(=O)OC(C)(C)C)c(N)c1
InChIInChI=1S/C21H26N2O5/c1-21(2,3)28-19(24)14-26-18-11-10-16(12-17(18)22)23(4)20(25)27-13-15-8-6-5-7-9-15/h5-12H,13-14,22H2,1-4H3
InChIKeyOIAWZGYOORDTNU-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.76
Rot. Bonds6

About tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate

tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate (PubChem CID 89143806) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate
PubChem CID89143806
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Nametert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate
SMILESCN(C(=O)OCc1ccccc1)c1ccc(OCC(=O)OC(C)(C)C)c(N)c1
InChIInChI=1S/C21H26N2O5/c1-21(2,3)28-19(24)14-26-18-11-10-16(12-17(18)22)23(4)20(25)27-13-15-8-6-5-7-9-15/h5-12H,13-14,22H2,1-4H3
InChIKeyOIAWZGYOORDTNU-UHFFFAOYSA-N
XLogP3.76
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid
CID 159799350
benzyl N-methyl-N-(2-methylquinolin-6-yl)carbamate
CID 71379552
ethyl 2-[2-fluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenoxy]acetate
CID 69220603
CID 156800719
CID 156800719
tert-butyl (3R)-3-[4-[methyl(phenylmethoxycarbonyl)amino]phenyl]-3-[[(2S)-2-phenylpropyl]amino]propanoate
CID 54337119
benzyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 22623801
benzyl N-(3-carbonochloridoylphenyl)-N-methylcarbamate
CID 87413582
benzyl 3-(6-ethoxy-6-oxohexoxy)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate
CID 126508479
methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate
CID 134837645
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate (CID 89143806) is tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate is CN(C(=O)OCc1ccccc1)c1ccc(OCC(=O)OC(C)(C)C)c(N)c1.
What is the InChIKey of tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate?
The InChIKey is OIAWZGYOORDTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-21(2,3)28-19(24)14-26-18-11-10-16(12-17(18)22)23(4)20(25)27-13-15-8-6-5-7-9-15/h5-12H,13-14,22H2,1-4H3.
What are the key properties of tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate?
tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate has a molecular weight of 386.45 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-amino-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate is sourced from PubChem (CID 89143806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).