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

C10H17NO4 — CID 91038632

IUPAC2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid
SMILESCOC(=O)C/C(C)=N/C(C(=O)O)C(C)C
InChIInChI=1S/C10H17NO4/c1-6(2)9(10(13)14)11-7(3)5-8(12)15-4/h6,9H,5H2,1-4H3,(H,13,14)/b11-7+
InChIKeyZITFCCHTLCTSBL-YRNVUSSQSA-N
MW215.25 g/mol
LogP1.12
Rot. Bonds5

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

2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid (PubChem CID 91038632) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid
PubChem CID91038632
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid
SMILESCOC(=O)C/C(C)=N/C(C(=O)O)C(C)C
InChIInChI=1S/C10H17NO4/c1-6(2)9(10(13)14)11-7(3)5-8(12)15-4/h6,9H,5H2,1-4H3,(H,13,14)/b11-7+
InChIKeyZITFCCHTLCTSBL-YRNVUSSQSA-N
XLogP1.12
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-Butylimino-2-methylbutanoic acid
CID 23175595
Methyl 3-(2-methoxy-2-oxoethyl)imino-2-methylbutanoate
CID 53757469
Ethyl 3-(2-ethoxy-2-oxoethyl)imino-2-methylbutanoate
CID 54328700
(2S,3S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylpentanoic acid
CID 56608344
(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid
CID 56608893
2-[(4-Ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid
CID 56609305
(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-4-methylpentanoic acid
CID 56630515
2-[(4-Methoxy-4-oxobutan-2-ylidene)amino]acetic acid
CID 56634275
(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid
CID 56639017
2-[(1-Methoxy-2-methylpropylidene)amino]propanoic acid
CID 87682775
2-[(1-Methoxy-3-methylbutylidene)amino]propanoic acid
CID 87684910
3-Methyl-2-[1-[(methylideneamino)methylimino]propan-2-ylideneamino]butanoic acid
CID 91311364

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid (CID 91038632) is 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid is COC(=O)C/C(C)=N/C(C(=O)O)C(C)C.
What is the InChIKey of 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid?
The InChIKey is ZITFCCHTLCTSBL-YRNVUSSQSA-N. The full InChI is InChI=1S/C10H17NO4/c1-6(2)9(10(13)14)11-7(3)5-8(12)15-4/h6,9H,5H2,1-4H3,(H,13,14)/b11-7+.
What are the key properties of 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid?
2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid has a molecular weight of 215.25 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid is sourced from PubChem (CID 91038632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).