tert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

C26H33N3O6 — CID 137120628

IUPACtert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESC=CCc1cc(/C=N\NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)cc(OC)c1O
InChIInChI=1S/C26H33N3O6/c1-6-10-20-13-19(14-22(33-5)23(20)30)15-27-29-24(31)21(28-25(32)35-26(2,3)4)17-34-16-18-11-8-7-9-12-18/h6-9,11-15,21,30H,1,10,16-17H2,2-5H3,(H,28,32)(H,29,31)/b27-15-/t21-/m0/s1
InChIKeyBZIGMWPMGWQLBQ-BUNCMMSWSA-N
MW483.57 g/mol
LogP3.69
Rot. Bonds11

About tert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 137120628) has the molecular formula C26H33N3O6 and a molecular weight of 483.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
PubChem CID137120628
Molecular FormulaC26H33N3O6
Molecular Weight483.57 g/mol
Exact Mass483.24
IUPAC Nametert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESC=CCc1cc(/C=N\NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)cc(OC)c1O
InChIInChI=1S/C26H33N3O6/c1-6-10-20-13-19(14-22(33-5)23(20)30)15-27-29-24(31)21(28-25(32)35-26(2,3)4)17-34-16-18-11-8-7-9-12-18/h6-9,11-15,21,30H,1,10,16-17H2,2-5H3,(H,28,32)(H,29,31)/b27-15-/t21-/m0/s1
InChIKeyBZIGMWPMGWQLBQ-BUNCMMSWSA-N
XLogP3.69
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 4259497
tert-butyl N-[1-oxo-3-phenylmethoxy-1-[2-(pyridin-4-ylmethylidene)hydrazinyl]propan-2-yl]carbamate
CID 3874663
[4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenyl] acetate
CID 126003572
tert-butyl N-[(2S)-1-[(2Z)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 137127379
ethyl 2-[2-ethoxy-6-iodo-4-[(Z)-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126010427
4-[(benzylhydrazinylidene)methyl]-2-methoxy-6-prop-2-enylphenol
CID 136704588
N-(2-bromophenyl)-N'-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-2-methylpropanediamide
CID 3636163
tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
N'-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135684476
3-bromo-N-[(E)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]benzamide
CID 137149844
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylideneamino]-4-methylpentanamide
CID 137047241

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 137120628) is tert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is C=CCc1cc(/C=N\NC(=O)[C@H](COCc2ccccc2)NC(=O)OC(C)(C)C)cc(OC)c1O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The InChIKey is BZIGMWPMGWQLBQ-BUNCMMSWSA-N. The full InChI is InChI=1S/C26H33N3O6/c1-6-10-20-13-19(14-22(33-5)23(20)30)15-27-29-24(31)21(28-25(32)35-26(2,3)4)17-34-16-18-11-8-7-9-12-18/h6-9,11-15,21,30H,1,10,16-17H2,2-5H3,(H,28,32)(H,29,31)/b27-15-/t21-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 483.57 g/mol, XLogP of 3.69, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2Z)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]hydrazinyl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 137120628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).