diethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate

C19H24N2O7 — CID 18369952

IUPACdiethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(N=C=C(O)CO)cc1)C(=O)OCC
InChIInChI=1S/C19H24N2O7/c1-3-27-17(24)10-9-16(19(26)28-4-2)21-18(25)13-5-7-14(8-6-13)20-11-15(23)12-22/h5-8,16,22-23H,3-4,9-10,12H2,1-2H3,(H,21,25)
InChIKeyYOCRIBQTMWBSOR-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.43
Rot. Bonds10

About diethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate

diethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate (PubChem CID 18369952) has the molecular formula C19H24N2O7 and a molecular weight of 392.41 g/mol. Its IUPAC name is diethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate
PubChem CID18369952
Molecular FormulaC19H24N2O7
Molecular Weight392.41 g/mol
Exact Mass392.16
IUPAC Namediethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)c1ccc(N=C=C(O)CO)cc1)C(=O)OCC
InChIInChI=1S/C19H24N2O7/c1-3-27-17(24)10-9-16(19(26)28-4-2)21-18(25)13-5-7-14(8-6-13)20-11-15(23)12-22/h5-8,16,22-23H,3-4,9-10,12H2,1-2H3,(H,21,25)
InChIKeyYOCRIBQTMWBSOR-UHFFFAOYSA-N
XLogP1.43
TPSA134.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
CID 13345227
diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622
(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868
diethyl 2-[(6-bromopyridine-3-carbonyl)amino]pentanedioate
CID 123619721
diethyl (2R)-2-[(4-amino-3-methoxybenzoyl)amino]pentanedioate
CID 67926864
diethyl (2S)-2-[[4-[(3-amino-2-sulfanylpropyl)amino]benzoyl]amino]pentanedioate
CID 10070216

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate?
The IUPAC name of diethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate (CID 18369952) is diethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate.
What is the SMILES notation for diethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate?
The canonical SMILES for diethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate is CCOC(=O)CCC(NC(=O)c1ccc(N=C=C(O)CO)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate?
The InChIKey is YOCRIBQTMWBSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O7/c1-3-27-17(24)10-9-16(19(26)28-4-2)21-18(25)13-5-7-14(8-6-13)20-11-15(23)12-22/h5-8,16,22-23H,3-4,9-10,12H2,1-2H3,(H,21,25).
What are the key properties of diethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate?
diethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate has a molecular weight of 392.41 g/mol, XLogP of 1.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate is sourced from PubChem (CID 18369952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).