tert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate

C23H27NO6 — CID 70192157

IUPACtert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate
SMILESCNC(C(=O)OC(C)(C)C)C(=O)c1ccc(OCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-22(27)20(24-4)21(26)17-10-12-18(13-11-17)28-15-19(25)29-14-16-8-6-5-7-9-16/h5-13,20,24H,14-15H2,1-4H3
InChIKeyCFYFYOKWHGDPGG-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.92
Rot. Bonds9

About tert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate

tert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate (PubChem CID 70192157) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is tert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate
PubChem CID70192157
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Nametert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate
SMILESCNC(C(=O)OC(C)(C)C)C(=O)c1ccc(OCC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H27NO6/c1-23(2,3)30-22(27)20(24-4)21(26)17-10-12-18(13-11-17)28-15-19(25)29-14-16-8-6-5-7-9-16/h5-13,20,24H,14-15H2,1-4H3
InChIKeyCFYFYOKWHGDPGG-UHFFFAOYSA-N
XLogP2.92
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-hydroxyphenyl)-2-(methylamino)-3-oxopropanoate
CID 57287091
benzyl 2-(4-benzoylphenoxy)acetate
CID 7839644
benzyl 2-[4-(2-aminoacetyl)phenoxy]acetate
CID 67246007
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
CID 18472196
benzyl 2-(4-iodophenoxy)acetate
CID 70249415
2-[2-[[1-[carboxymethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetic acid
CID 67737067
tert-butyl 2-[4-[[2-[4-(N-phenylmethoxycarbonylcarbamimidoyl)anilino]acetyl]amino]phenoxy]acetate
CID 139672023
[2-(tert-butylamino)-2-oxoethyl] 2-(4-phenylmethoxyphenoxy)acetate
CID 2599347
(2S)-2-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[2-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]ethylamino]butanoic acid
CID 70080901
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propanoate
CID 23572757
benzyl 3,3,4-trimethylpentanoate
CID 162413973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate?
The IUPAC name of tert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate (CID 70192157) is tert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate?
The canonical SMILES for tert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate is CNC(C(=O)OC(C)(C)C)C(=O)c1ccc(OCC(=O)OCc2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate?
The InChIKey is CFYFYOKWHGDPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6/c1-23(2,3)30-22(27)20(24-4)21(26)17-10-12-18(13-11-17)28-15-19(25)29-14-16-8-6-5-7-9-16/h5-13,20,24H,14-15H2,1-4H3.
What are the key properties of tert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate?
tert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate has a molecular weight of 413.47 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(methylamino)-3-oxo-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]propanoate is sourced from PubChem (CID 70192157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).