[1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate

C22H25NO9 — CID 118343579

IUPAC[1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate
SMILESCC(C)(C)OC(=O)NCC(COC(=O)c1ccccc1)OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C22H25NO9/c1-22(2,3)32-21(29)23-11-15(12-30-19(27)13-7-5-4-6-8-13)31-20(28)14-9-16(24)18(26)17(25)10-14/h4-10,15,24-26H,11-12H2,1-3H3,(H,23,29)
InChIKeyKPCFNCBBRWTTCY-UHFFFAOYSA-N
MW447.44 g/mol
LogP2.71
Rot. Bonds7

About [1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate

[1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate (PubChem CID 118343579) has the molecular formula C22H25NO9 and a molecular weight of 447.44 g/mol. Its IUPAC name is [1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate
PubChem CID118343579
Molecular FormulaC22H25NO9
Molecular Weight447.44 g/mol
Exact Mass447.15
IUPAC Name[1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate
SMILESCC(C)(C)OC(=O)NCC(COC(=O)c1ccccc1)OC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C22H25NO9/c1-22(2,3)32-21(29)23-11-15(12-30-19(27)13-7-5-4-6-8-13)31-20(28)14-9-16(24)18(26)17(25)10-14/h4-10,15,24-26H,11-12H2,1-3H3,(H,23,29)
InChIKeyKPCFNCBBRWTTCY-UHFFFAOYSA-N
XLogP2.71
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[2-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 3,4,5-trihydroxybenzoate
CID 59350295
[(2R)-1-dimethoxyphosphoryloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] benzoate
CID 25155240
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
[3-[[3-(fluoromethyl)phenoxy]carbonylamino]-2-(3,4,5-trihydroxybenzoyl)oxypropyl] 3,4,5-trihydroxybenzoate
CID 118657363
[2-[(2R)-2-amino-3-phenylpropanoyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] (2R)-2-amino-3-phenylpropanoate
CID 18665277
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
2-phenylpropyl 3,4,5-trihydroxybenzoate
CID 87719767
[(2S,3R)-2,3,4-tris[(3,4,5-trihydroxybenzoyl)oxy]butyl] 3,4,5-trihydroxybenzoate
CID 91468933
[(1R)-1-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] benzoate
CID 129389441
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
(2S)-2-(benzoyloxyamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 147395256
[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl] benzoate
CID 139815176

Frequently Asked Questions

What is the IUPAC name of [1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate (CID 118343579) is [1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate is CC(C)(C)OC(=O)NCC(COC(=O)c1ccccc1)OC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate?
The InChIKey is KPCFNCBBRWTTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO9/c1-22(2,3)32-21(29)23-11-15(12-30-19(27)13-7-5-4-6-8-13)31-20(28)14-9-16(24)18(26)17(25)10-14/h4-10,15,24-26H,11-12H2,1-3H3,(H,23,29).
What are the key properties of [1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate?
[1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate has a molecular weight of 447.44 g/mol, XLogP of 2.71, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzoyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 118343579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).