2-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formylanilino]acetic acid

C15H17N3O5 — CID 163559845

IUPAC2-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formylanilino]acetic acid
SMILESO=Cc1ccc(NCC(=O)O)cc1CNC1CCC(=O)NC1=O
InChIInChI=1S/C15H17N3O5/c19-8-9-1-2-11(16-7-14(21)22)5-10(9)6-17-12-3-4-13(20)18-15(12)23/h1-2,5,8,12,16-17H,3-4,6-7H2,(H,21,22)(H,18,20,23)
InChIKeyFQHKHLLHJRAFDT-UHFFFAOYSA-N
MW319.32 g/mol
LogP-0.11
Rot. Bonds7

About 2-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formylanilino]acetic acid

2-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formylanilino]acetic acid (PubChem CID 163559845) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formylanilino]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formylanilino]acetic acid
PubChem CID163559845
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name2-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formylanilino]acetic acid
SMILESO=Cc1ccc(NCC(=O)O)cc1CNC1CCC(=O)NC1=O
InChIInChI=1S/C15H17N3O5/c19-8-9-1-2-11(16-7-14(21)22)5-10(9)6-17-12-3-4-13(20)18-15(12)23/h1-2,5,8,12,16-17H,3-4,6-7H2,(H,21,22)(H,18,20,23)
InChIKeyFQHKHLLHJRAFDT-UHFFFAOYSA-N
XLogP-0.11
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[[(3R)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
CID 162326588
2-[[[(3S)-2,6-dioxopiperidin-3-yl]amino]methyl]benzoic acid;hydrobromide
CID 162326587
2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methylbenzaldehyde
CID 146411159
5-(5-aminopentylamino)-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide
CID 162486117
4-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-5-methylfuran-2-carboxylic acid
CID 103255566
5-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide
CID 162486100
2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-6-methoxybenzaldehyde
CID 139483413
3-[(2-chloro-3-fluorophenyl)methylamino]piperidine-2,6-dione
CID 112652138
2-[4-[4-[[(3R)-2,6-dioxopiperidin-3-yl]amino]phenyl]piperidin-1-yl]acetic acid;hydrochloride
CID 175756578
N-(2,6-dioxopiperidin-3-yl)-4-fluoro-2-formylbenzamide
CID 134581835
2-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-3-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]benzaldehyde
CID 131999638
2-[1-[2-chloro-4-[[(3S)-2,6-dioxopiperidin-3-yl]amino]phenyl]-4-hydroxypiperidin-4-yl]acetic acid;hydrochloride
CID 156505886

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formylanilino]acetic acid?
The IUPAC name of 2-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formylanilino]acetic acid (CID 163559845) is 2-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formylanilino]acetic acid.
What is the SMILES notation for 2-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formylanilino]acetic acid?
The canonical SMILES for 2-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formylanilino]acetic acid is O=Cc1ccc(NCC(=O)O)cc1CNC1CCC(=O)NC1=O.
What is the InChIKey of 2-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formylanilino]acetic acid?
The InChIKey is FQHKHLLHJRAFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c19-8-9-1-2-11(16-7-14(21)22)5-10(9)6-17-12-3-4-13(20)18-15(12)23/h1-2,5,8,12,16-17H,3-4,6-7H2,(H,21,22)(H,18,20,23).
What are the key properties of 2-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formylanilino]acetic acid?
2-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formylanilino]acetic acid has a molecular weight of 319.32 g/mol, XLogP of -0.11, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2,6-dioxopiperidin-3-yl)amino]methyl]-4-formylanilino]acetic acid is sourced from PubChem (CID 163559845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).