tert-butyl 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-5-phenylmethoxyphenyl]propanoate

C25H33NO5 — CID 69231776

IUPACtert-butyl 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-5-phenylmethoxyphenyl]propanoate
SMILESCC(C)OC(=O)C(N)c1ccc(OCc2ccccc2)cc1CCC(=O)OC(C)(C)C
InChIInChI=1S/C25H33NO5/c1-17(2)30-24(28)23(26)21-13-12-20(29-16-18-9-7-6-8-10-18)15-19(21)11-14-22(27)31-25(3,4)5/h6-10,12-13,15,17,23H,11,14,16,26H2,1-5H3
InChIKeyXYYOUEDJIBQDMW-UHFFFAOYSA-N
MW427.54 g/mol
LogP4.49
Rot. Bonds9

About tert-butyl 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-5-phenylmethoxyphenyl]propanoate

tert-butyl 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-5-phenylmethoxyphenyl]propanoate (PubChem CID 69231776) has the molecular formula C25H33NO5 and a molecular weight of 427.54 g/mol. Its IUPAC name is tert-butyl 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-5-phenylmethoxyphenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-5-phenylmethoxyphenyl]propanoate
PubChem CID69231776
Molecular FormulaC25H33NO5
Molecular Weight427.54 g/mol
Exact Mass427.24
IUPAC Nametert-butyl 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-5-phenylmethoxyphenyl]propanoate
SMILESCC(C)OC(=O)C(N)c1ccc(OCc2ccccc2)cc1CCC(=O)OC(C)(C)C
InChIInChI=1S/C25H33NO5/c1-17(2)30-24(28)23(26)21-13-12-20(29-16-18-9-7-6-8-10-18)15-19(21)11-14-22(27)31-25(3,4)5/h6-10,12-13,15,17,23H,11,14,16,26H2,1-5H3
InChIKeyXYYOUEDJIBQDMW-UHFFFAOYSA-N
XLogP4.49
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
propan-2-yl 2-(4-phenylmethoxyphenyl)acetate
CID 82550165
propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
CID 19603840
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
tert-butyl 2-[(4-phenylmethoxyphenyl)methylamino]acetate
CID 54470705
tert-butyl N-[(2-fluoro-5-phenylmethoxyphenyl)methylamino]carbamate
CID 156901287
4-O-tert-butyl 1-O-methyl 2-(4-phenylmethoxyphenyl)butanedioate
CID 131723198
tert-butyl 3-amino-3-(5-phenylmethoxy-3-pyridinyl)propanoate
CID 78058335
1-O,1-O-dibenzyl 3-O-tert-butyl propane-1,1,3-tricarboxylate
CID 11315892
ethyl 3-[2,4-bis(phenylmethoxy)phenyl]butanoate
CID 138513593
tert-butyl 2-(2-chlorophenyl)-5-phenylmethoxybenzoate
CID 16664137
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-5-phenylmethoxyphenyl]propanoate?
The IUPAC name of tert-butyl 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-5-phenylmethoxyphenyl]propanoate (CID 69231776) is tert-butyl 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-5-phenylmethoxyphenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-5-phenylmethoxyphenyl]propanoate?
The canonical SMILES for tert-butyl 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-5-phenylmethoxyphenyl]propanoate is CC(C)OC(=O)C(N)c1ccc(OCc2ccccc2)cc1CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-5-phenylmethoxyphenyl]propanoate?
The InChIKey is XYYOUEDJIBQDMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5/c1-17(2)30-24(28)23(26)21-13-12-20(29-16-18-9-7-6-8-10-18)15-19(21)11-14-22(27)31-25(3,4)5/h6-10,12-13,15,17,23H,11,14,16,26H2,1-5H3.
What are the key properties of tert-butyl 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-5-phenylmethoxyphenyl]propanoate?
tert-butyl 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-5-phenylmethoxyphenyl]propanoate has a molecular weight of 427.54 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(1-amino-2-oxo-2-propan-2-yloxyethyl)-5-phenylmethoxyphenyl]propanoate is sourced from PubChem (CID 69231776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).