tert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C23H36BrNO5 — CID 67571121

IUPACtert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCCOc1ccc(CC(CBr)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H36BrNO5/c1-8-28-19-11-9-17(10-12-19)13-18(14-24)25(15-20(26)29-22(2,3)4)16-21(27)30-23(5,6)7/h9-12,18H,8,13-16H2,1-7H3
InChIKeySODRIIUFKACPED-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.38
Rot. Bonds10

About tert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 67571121) has the molecular formula C23H36BrNO5 and a molecular weight of 486.45 g/mol. Its IUPAC name is tert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
PubChem CID67571121
Molecular FormulaC23H36BrNO5
Molecular Weight486.45 g/mol
Exact Mass485.18
IUPAC Nametert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCCOc1ccc(CC(CBr)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H36BrNO5/c1-8-28-19-11-9-17(10-12-19)13-18(14-24)25(15-20(26)29-22(2,3)4)16-21(27)30-23(5,6)7/h9-12,18H,8,13-16H2,1-7H3
InChIKeySODRIIUFKACPED-UHFFFAOYSA-N
XLogP4.38
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-(4-ethoxyphenyl)propyl]amino]acetate
CID 54114553
2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[3-(4-ethoxyphenyl)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 22902919
tert-butyl 2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 45101145
tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate
CID 103522430
2-[carboxymethyl-[2-[[(2S)-2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]-3-(4-ethoxyphenyl)propyl]-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 163694387
tert-butyl 2-[[(2R)-1-cyano-3-phenylpropan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 140765310
3-(4-ethoxyphenyl)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 163151307
pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
CID 15845458
3-(diethylamino)-4-(4-ethoxyphenyl)butanoic acid
CID 82352344
2-[[(2S)-2-[bis(carboxymethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[carboxymethyl-(2-methoxy-2-oxoethyl)amino]ethyl]amino]acetic acid
CID 146536191
tert-butyl 6-[(4-ethoxyphenyl)methyl]tridecanoate
CID 150865764
disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)
CID 53240376

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 67571121) is tert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CCOc1ccc(CC(CBr)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The InChIKey is SODRIIUFKACPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36BrNO5/c1-8-28-19-11-9-17(10-12-19)13-18(14-24)25(15-20(26)29-22(2,3)4)16-21(27)30-23(5,6)7/h9-12,18H,8,13-16H2,1-7H3.
What are the key properties of tert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
tert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 486.45 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-bromo-3-(4-ethoxyphenyl)propan-2-yl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 67571121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).