benzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C31H37N3O5 — CID 76578740

IUPACbenzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCN(C)N=Cc1cc(CC(NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C31H37N3O5/c1-31(2,3)39-30(36)33-27(29(35)38-22-24-14-10-7-11-15-24)19-25-16-17-28(26(18-25)20-32-34(4)5)37-21-23-12-8-6-9-13-23/h6-18,20,27H,19,21-22H2,1-5H3,(H,33,36)
InChIKeyYAFSVJIABQKPAR-UHFFFAOYSA-N
MW531.65 g/mol
LogP5.34
Rot. Bonds11

About benzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

benzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 76578740) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is benzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namebenzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID76578740
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Namebenzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCN(C)N=Cc1cc(CC(NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C31H37N3O5/c1-31(2,3)39-30(36)33-27(29(35)38-22-24-14-10-7-11-15-24)19-25-16-17-28(26(18-25)20-32-34(4)5)37-21-23-12-8-6-9-13-23/h6-18,20,27H,19,21-22H2,1-5H3,(H,33,36)
InChIKeyYAFSVJIABQKPAR-UHFFFAOYSA-N
XLogP5.34
TPSA89.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
benzyl (2S)-3-[3-(2-methylphenyl)-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11843871
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoate
CID 86751289
benzyl (2S)-3-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 155724687
benzyl (2S)-3-(4-aminophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70116510
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 14334485
methyl 3-[4-(methylcarbamoyloxy)-3-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68727065
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481
benzyl (2S)-3-(4-amino-3-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 58746513
benzyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 10743639
(2S)-3-(3-borono-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57380139
benzyl (2S)-3-[4-(2-ethoxy-2-oxoethoxy)-3-(2-ethoxy-2-oxoethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70030003

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of benzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 76578740) is benzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for benzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for benzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CN(C)N=Cc1cc(CC(NC(=O)OC(C)(C)C)C(=O)OCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of benzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YAFSVJIABQKPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-31(2,3)39-30(36)33-27(29(35)38-22-24-14-10-7-11-15-24)19-25-16-17-28(26(18-25)20-32-34(4)5)37-21-23-12-8-6-9-13-23/h6-18,20,27H,19,21-22H2,1-5H3,(H,33,36).
What are the key properties of benzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
benzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 531.65 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-[(dimethylhydrazinylidene)methyl]-4-phenylmethoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 76578740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).