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

C9H15NO4 — CID 56608893

IUPAC(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid
SMILESCCOC(=O)C/C(C)=N/[C@@H](C)C(=O)O
InChIInChI=1S/C9H15NO4/c1-4-14-8(11)5-6(2)10-7(3)9(12)13/h7H,4-5H2,1-3H3,(H,12,13)/b10-6+/t7-/m0/s1
InChIKeyGQLGXNRWYJSBHK-FSEMZKDTSA-N
MW201.22 g/mol
LogP0.87
Rot. Bonds5

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

(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid (PubChem CID 56608893) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid
PubChem CID56608893
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid
SMILESCCOC(=O)C/C(C)=N/[C@@H](C)C(=O)O
InChIInChI=1S/C9H15NO4/c1-4-14-8(11)5-6(2)10-7(3)9(12)13/h7H,4-5H2,1-3H3,(H,12,13)/b10-6+/t7-/m0/s1
InChIKeyGQLGXNRWYJSBHK-FSEMZKDTSA-N
XLogP0.87
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid?
The IUPAC name of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid (CID 56608893) is (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid is CCOC(=O)C/C(C)=N/[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid?
The InChIKey is GQLGXNRWYJSBHK-FSEMZKDTSA-N. The full InChI is InChI=1S/C9H15NO4/c1-4-14-8(11)5-6(2)10-7(3)9(12)13/h7H,4-5H2,1-3H3,(H,12,13)/b10-6+/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid?
(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid has a molecular weight of 201.22 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid is sourced from PubChem (CID 56608893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).