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

C21H27N3O7 — CID 134142761

IUPACtert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)NNCc1ccc(O)c(O)c1O
InChIInChI=1S/C21H27N3O7/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/h4-9,15,22,25-28H,10-11H2,1-3H3,(H,23,30)(H,24,29)
InChIKeyCDUXXHWIBXCQBH-UHFFFAOYSA-N
MW433.46 g/mol
LogP1.77
Rot. Bonds7

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

tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate (PubChem CID 134142761) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate
PubChem CID134142761
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Nametert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)NNCc1ccc(O)c(O)c1O
InChIInChI=1S/C21H27N3O7/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/h4-9,15,22,25-28H,10-11H2,1-3H3,(H,23,30)(H,24,29)
InChIKeyCDUXXHWIBXCQBH-UHFFFAOYSA-N
XLogP1.77
TPSA160.38 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 51.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate (CID 134142761) is tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)NNCc1ccc(O)c(O)c1O.
What is the InChIKey of tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate?
The InChIKey is CDUXXHWIBXCQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O7/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/h4-9,15,22,25-28H,10-11H2,1-3H3,(H,23,30)(H,24,29).
What are the key properties of tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate?
tert-butyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate has a molecular weight of 433.46 g/mol, XLogP of 1.77, 7 rotatable bonds, 7 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-[2-[(2,3,4-trihydroxyphenyl)methyl]hydrazinyl]propan-2-yl]carbamate is sourced from PubChem (CID 134142761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).