diethyl 2-[[4-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]benzoyl]amino]propanedioate

C23H33NO9 — CID 22086266

IUPACdiethyl 2-[[4-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]benzoyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccc(CCCC2OC(C)C(O)C(O)C2O)cc1)C(=O)OCC
InChIInChI=1S/C23H33NO9/c1-4-31-22(29)17(23(30)32-5-2)24-21(28)15-11-9-14(10-12-15)7-6-8-16-19(26)20(27)18(25)13(3)33-16/h9-13,16-20,25-27H,4-8H2,1-3H3,(H,24,28)
InChIKeyPQZYJGXXWUKCIR-UHFFFAOYSA-N
MW467.52 g/mol
LogP0.10
Rot. Bonds10

About diethyl 2-[[4-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]benzoyl]amino]propanedioate

diethyl 2-[[4-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]benzoyl]amino]propanedioate (PubChem CID 22086266) has the molecular formula C23H33NO9 and a molecular weight of 467.52 g/mol. Its IUPAC name is diethyl 2-[[4-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]benzoyl]amino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]benzoyl]amino]propanedioate
PubChem CID22086266
Molecular FormulaC23H33NO9
Molecular Weight467.52 g/mol
Exact Mass467.22
IUPAC Namediethyl 2-[[4-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]benzoyl]amino]propanedioate
SMILESCCOC(=O)C(NC(=O)c1ccc(CCCC2OC(C)C(O)C(O)C2O)cc1)C(=O)OCC
InChIInChI=1S/C23H33NO9/c1-4-31-22(29)17(23(30)32-5-2)24-21(28)15-11-9-14(10-12-15)7-6-8-16-19(26)20(27)18(25)13(3)33-16/h9-13,16-20,25-27H,4-8H2,1-3H3,(H,24,28)
InChIKeyPQZYJGXXWUKCIR-UHFFFAOYSA-N
XLogP0.10
TPSA151.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(4-methylbenzoyl)amino]propanedioate
CID 17447783
hexyl (2S)-2-[(4-butylbenzoyl)amino]propanoate
CID 20837226
ethyl 2-[(4-ethoxybenzoyl)amino]-3-oxobutanoate
CID 155594219
(2R)-2-[[4-(4-butylphenyl)benzoyl]amino]propanoic acid
CID 90161880
diethyl 2-(pyrimidine-5-carbonylamino)propanedioate
CID 104625967
diethyl 3,4-diacetyl-2,5-dibenzamidohex-3-enedioate
CID 138392491
3-amino-4-(4-butylanilino)-N-propan-2-ylbenzamide
CID 100635916
diethyl 2-[(3,5-dimethoxybenzoyl)amino]propanedioate
CID 33240158
diethyl 2-[(2-bromofuran-3-carbonyl)amino]propanedioate
CID 106855266
(2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol
CID 91130695
dodecyl (2S)-2-[(4-ethylbenzoyl)amino]propanoate
CID 20836931
ethyl 4-octylbenzoate
CID 19591720

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]benzoyl]amino]propanedioate?
The IUPAC name of diethyl 2-[[4-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]benzoyl]amino]propanedioate (CID 22086266) is diethyl 2-[[4-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]benzoyl]amino]propanedioate.
What is the SMILES notation for diethyl 2-[[4-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]benzoyl]amino]propanedioate?
The canonical SMILES for diethyl 2-[[4-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]benzoyl]amino]propanedioate is CCOC(=O)C(NC(=O)c1ccc(CCCC2OC(C)C(O)C(O)C2O)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]benzoyl]amino]propanedioate?
The InChIKey is PQZYJGXXWUKCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO9/c1-4-31-22(29)17(23(30)32-5-2)24-21(28)15-11-9-14(10-12-15)7-6-8-16-19(26)20(27)18(25)13(3)33-16/h9-13,16-20,25-27H,4-8H2,1-3H3,(H,24,28).
What are the key properties of diethyl 2-[[4-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]benzoyl]amino]propanedioate?
diethyl 2-[[4-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]benzoyl]amino]propanedioate has a molecular weight of 467.52 g/mol, XLogP of 0.10, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)propyl]benzoyl]amino]propanedioate is sourced from PubChem (CID 22086266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).