diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate

C17H21NO6 — CID 13345227

IUPACdiethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(C=O)cc1)C(=O)OCC
InChIInChI=1S/C17H21NO6/c1-3-23-15(20)10-9-14(17(22)24-4-2)18-16(21)13-7-5-12(11-19)6-8-13/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,18,21)/t14-/m0/s1
InChIKeyZBZYBAQRABRTKV-AWEZNQCLSA-N
MW335.36 g/mol
LogP1.50
Rot. Bonds9

About diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate

diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate (PubChem CID 13345227) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
PubChem CID13345227
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Namediethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate
SMILESCCOC(=O)CC[C@H](NC(=O)c1ccc(C=O)cc1)C(=O)OCC
InChIInChI=1S/C17H21NO6/c1-3-23-15(20)10-9-14(17(22)24-4-2)18-16(21)13-7-5-12(11-19)6-8-13/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,18,21)/t14-/m0/s1
InChIKeyZBZYBAQRABRTKV-AWEZNQCLSA-N
XLogP1.50
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[4-(2-oxoethylamino)benzoyl]amino]pentanedioate
CID 71333622
diethyl 2-[[4-[(4-methylbenzoyl)amino]benzoyl]amino]pentanedioate
CID 3495215
diethyl (2S)-2-[[4-(prop-2-enylamino)benzoyl]amino]pentanedioate
CID 12919868
diethyl (2S)-2-[(4-amino-3-methylbenzoyl)amino]pentanedioate
CID 14986741
diethyl (2S)-2-[[4-[ethoxycarbonyl(methyl)amino]benzoyl]amino]pentanedioate
CID 67876954
diethyl (2S)-2-[[4-(2-fluoroethylamino)benzoyl]amino]pentanedioate
CID 12919922
diethyl (2S)-2-[[4-[methyl(nitroso)amino]benzoyl]amino]pentanedioate
CID 171379925
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
(4S)-4-[(4-aminobenzoyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 70628674
diethyl 2-[[4-(2,3-dihydroxyprop-1-enylideneamino)benzoyl]amino]pentanedioate
CID 18369952

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate (CID 13345227) is diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)c1ccc(C=O)cc1)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate?
The InChIKey is ZBZYBAQRABRTKV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21NO6/c1-3-23-15(20)10-9-14(17(22)24-4-2)18-16(21)13-7-5-12(11-19)6-8-13/h5-8,11,14H,3-4,9-10H2,1-2H3,(H,18,21)/t14-/m0/s1.
What are the key properties of diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate?
diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate has a molecular weight of 335.36 g/mol, XLogP of 1.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[(4-formylbenzoyl)amino]pentanedioate is sourced from PubChem (CID 13345227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).