(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid

C11H19NO4 — CID 56639017

IUPAC(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid
SMILESCCOC(=O)C/C(C)=N/[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H19NO4/c1-5-16-9(13)6-8(4)12-10(7(2)3)11(14)15/h7,10H,5-6H2,1-4H3,(H,14,15)/b12-8+/t10-/m0/s1
InChIKeyMHTHUHCAUVKLTM-MJWAUXSNSA-N
MW229.28 g/mol
LogP1.51
Rot. Bonds6

About (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid

(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid (PubChem CID 56639017) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid
PubChem CID56639017
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid
SMILESCCOC(=O)C/C(C)=N/[C@H](C(=O)O)C(C)C
InChIInChI=1S/C11H19NO4/c1-5-16-9(13)6-8(4)12-10(7(2)3)11(14)15/h7,10H,5-6H2,1-4H3,(H,14,15)/b12-8+/t10-/m0/s1
InChIKeyMHTHUHCAUVKLTM-MJWAUXSNSA-N
XLogP1.51
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.51
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]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid (CID 56639017) is (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid is CCOC(=O)C/C(C)=N/[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid?
The InChIKey is MHTHUHCAUVKLTM-MJWAUXSNSA-N. The full InChI is InChI=1S/C11H19NO4/c1-5-16-9(13)6-8(4)12-10(7(2)3)11(14)15/h7,10H,5-6H2,1-4H3,(H,14,15)/b12-8+/t10-/m0/s1.
What are the key properties of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid?
(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid has a molecular weight of 229.28 g/mol, XLogP of 1.51, 6 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]-3-methylbutanoic acid is sourced from PubChem (CID 56639017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).