tert-butyl 3-oxo-2-[[phenylmethoxy-[4-(phenylmethoxyamino)butyl]amino]methyl]prop-2-enoate

C26H34N2O5 — CID 86744597

IUPACtert-butyl 3-oxo-2-[[phenylmethoxy-[4-(phenylmethoxyamino)butyl]amino]methyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C(=C=O)CN(CCCCNOCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H34N2O5/c1-26(2,3)33-25(30)24(19-29)18-28(32-21-23-14-8-5-9-15-23)17-11-10-16-27-31-20-22-12-6-4-7-13-22/h4-9,12-15,27H,10-11,16-18,20-21H2,1-3H3
InChIKeyXAFWXMGVVMVRHB-UHFFFAOYSA-N
MW454.57 g/mol
LogP4.02
Rot. Bonds14

About tert-butyl 3-oxo-2-[[phenylmethoxy-[4-(phenylmethoxyamino)butyl]amino]methyl]prop-2-enoate

tert-butyl 3-oxo-2-[[phenylmethoxy-[4-(phenylmethoxyamino)butyl]amino]methyl]prop-2-enoate (PubChem CID 86744597) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is tert-butyl 3-oxo-2-[[phenylmethoxy-[4-(phenylmethoxyamino)butyl]amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-oxo-2-[[phenylmethoxy-[4-(phenylmethoxyamino)butyl]amino]methyl]prop-2-enoate
PubChem CID86744597
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Nametert-butyl 3-oxo-2-[[phenylmethoxy-[4-(phenylmethoxyamino)butyl]amino]methyl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C(=C=O)CN(CCCCNOCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H34N2O5/c1-26(2,3)33-25(30)24(19-29)18-28(32-21-23-14-8-5-9-15-23)17-11-10-16-27-31-20-22-12-6-4-7-13-22/h4-9,12-15,27H,10-11,16-18,20-21H2,1-3H3
InChIKeyXAFWXMGVVMVRHB-UHFFFAOYSA-N
XLogP4.02
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[nonyl(phenylmethoxy)amino]acetate
CID 53238160
4-(phenylmethoxyamino)butanoic acid;hydrochloride
CID 139029466
tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate
CID 2784683
tert-butyl N-[4-[(2-cyanoacetyl)amino]butyl]-N-phenylmethoxycarbamate
CID 126841229
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
ethyl 6-(phenylmethoxyamino)hexanoate
CID 64974453
N'-phenylmethoxy-N-[5-(phenylmethoxyamino)pentyl]-N'-(5-phenylmethoxypentyl)butanediamide
CID 10627230
4-bromo-N-phenylmethoxybutan-1-amine
CID 71377323
(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[4-[2-(phenylmethoxyamino)ethyl]phenyl]propanoic acid
CID 138741230
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-2-[[phenylmethoxy-[4-(phenylmethoxyamino)butyl]amino]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-oxo-2-[[phenylmethoxy-[4-(phenylmethoxyamino)butyl]amino]methyl]prop-2-enoate (CID 86744597) is tert-butyl 3-oxo-2-[[phenylmethoxy-[4-(phenylmethoxyamino)butyl]amino]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-oxo-2-[[phenylmethoxy-[4-(phenylmethoxyamino)butyl]amino]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-oxo-2-[[phenylmethoxy-[4-(phenylmethoxyamino)butyl]amino]methyl]prop-2-enoate is CC(C)(C)OC(=O)C(=C=O)CN(CCCCNOCc1ccccc1)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-oxo-2-[[phenylmethoxy-[4-(phenylmethoxyamino)butyl]amino]methyl]prop-2-enoate?
The InChIKey is XAFWXMGVVMVRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-26(2,3)33-25(30)24(19-29)18-28(32-21-23-14-8-5-9-15-23)17-11-10-16-27-31-20-22-12-6-4-7-13-22/h4-9,12-15,27H,10-11,16-18,20-21H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-2-[[phenylmethoxy-[4-(phenylmethoxyamino)butyl]amino]methyl]prop-2-enoate?
tert-butyl 3-oxo-2-[[phenylmethoxy-[4-(phenylmethoxyamino)butyl]amino]methyl]prop-2-enoate has a molecular weight of 454.57 g/mol, XLogP of 4.02, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-2-[[phenylmethoxy-[4-(phenylmethoxyamino)butyl]amino]methyl]prop-2-enoate is sourced from PubChem (CID 86744597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).