tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate

C21H25N3O7 — CID 137283293

IUPACtert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C21H25N3O7/c1-21(2,3)31-20(30)23-15(10-12-4-7-14(25)8-5-12)19(29)24-22-11-13-6-9-16(26)18(28)17(13)27/h4-9,11,15,25-28H,10H2,1-3H3,(H,23,30)(H,24,29)/b22-11+
InChIKeyOJSISSYWHVKQCO-SSDVNMTOSA-N
MW431.45 g/mol
LogP2.10
Rot. Bonds6

About tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate

tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate (PubChem CID 137283293) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate
PubChem CID137283293
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Nametert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C21H25N3O7/c1-21(2,3)31-20(30)23-15(10-12-4-7-14(25)8-5-12)19(29)24-22-11-13-6-9-16(26)18(28)17(13)27/h4-9,11,15,25-28H,10H2,1-3H3,(H,23,30)(H,24,29)/b22-11+
InChIKeyOJSISSYWHVKQCO-SSDVNMTOSA-N
XLogP2.10
TPSA160.71 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 52.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-Dihydroxy-phenyl)-meth-(E)-ylidene-hydrazinocarbonylmethyl]-3-phenyl-propionamide
CID 135650458
tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate
CID 137283262
2-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide
CID 137283404
3-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 137290226
4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
CID 137290274
4-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
CID 137303077
5-phenyl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]pentanamide
CID 137304401
4-(4-fluorophenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
CID 137304478
3-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]propanamide
CID 137316490
tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate
CID 134142761
tert-butyl N-[3-(4-fluorophenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate
CID 134155521
2-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]acetamide
CID 137290262

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate (CID 137283293) is tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate?
The InChIKey is OJSISSYWHVKQCO-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H25N3O7/c1-21(2,3)31-20(30)23-15(10-12-4-7-14(25)8-5-12)19(29)24-22-11-13-6-9-16(26)18(28)17(13)27/h4-9,11,15,25-28H,10H2,1-3H3,(H,23,30)(H,24,29)/b22-11+.
What are the key properties of tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate?
tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate has a molecular weight of 431.45 g/mol, XLogP of 2.10, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[(2E)-2-[(2,3,4-trihydroxyphenyl)methylidene]hydrazinyl]propan-2-yl]carbamate is sourced from PubChem (CID 137283293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).