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

C10H17NO4 — CID 123947795

IUPAC(2R)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid
SMILESCOC(=O)C/C(C)=N/[C@@H](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+/t9-/m1/s1
InChIKeyZITFCCHTLCTSBL-MXFUOJGSSA-N
MW215.25 g/mol
LogP1.12
Rot. Bonds5

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

(2R)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid (PubChem CID 123947795) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is (2R)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid
PubChem CID123947795
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name(2R)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid
SMILESCOC(=O)C/C(C)=N/[C@@H](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+/t9-/m1/s1
InChIKeyZITFCCHTLCTSBL-MXFUOJGSSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid (CID 123947795) is (2R)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid is COC(=O)C/C(C)=N/[C@@H](C(=O)O)C(C)C.
What is the InChIKey of (2R)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid?
The InChIKey is ZITFCCHTLCTSBL-MXFUOJGSSA-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+/t9-/m1/s1.
What are the key properties of (2R)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid?
(2R)-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 (2R)-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid is sourced from PubChem (CID 123947795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).