(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid

C11H17NO6 — CID 56636971

IUPAC(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid
SMILESCCOC(=O)C/C(C)=N/[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H17NO6/c1-3-18-10(15)6-7(2)12-8(11(16)17)4-5-9(13)14/h8H,3-6H2,1-2H3,(H,13,14)(H,16,17)/b12-7+/t8-/m0/s1
InChIKeyHTFHKIJWRYMIKN-OTIXFSKASA-N
MW259.26 g/mol
LogP0.72
Rot. Bonds8

About (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid

(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid (PubChem CID 56636971) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid
PubChem CID56636971
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid
SMILESCCOC(=O)C/C(C)=N/[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C11H17NO6/c1-3-18-10(15)6-7(2)12-8(11(16)17)4-5-9(13)14/h8H,3-6H2,1-2H3,(H,13,14)(H,16,17)/b12-7+/t8-/m0/s1
InChIKeyHTFHKIJWRYMIKN-OTIXFSKASA-N
XLogP0.72
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid?
The IUPAC name of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid (CID 56636971) is (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid?
The canonical SMILES for (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid is CCOC(=O)C/C(C)=N/[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid?
The InChIKey is HTFHKIJWRYMIKN-OTIXFSKASA-N. The full InChI is InChI=1S/C11H17NO6/c1-3-18-10(15)6-7(2)12-8(11(16)17)4-5-9(13)14/h8H,3-6H2,1-2H3,(H,13,14)(H,16,17)/b12-7+/t8-/m0/s1.
What are the key properties of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid?
(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid has a molecular weight of 259.26 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]pentanedioic acid is sourced from PubChem (CID 56636971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).