(2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid

C13H15NO3 — CID 138964075

IUPAC(2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](/N=C/c1ccccc1C=O)C(=O)O
InChIInChI=1S/C13H15NO3/c1-9(2)12(13(16)17)14-7-10-5-3-4-6-11(10)8-15/h3-9,12H,1-2H3,(H,16,17)/b14-7+/t12-/m0/s1
InChIKeyQXMLLCWTMAOGTK-FUEWVNAISA-N
MW233.27 g/mol
LogP2.03
Rot. Bonds5

About (2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid

(2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid (PubChem CID 138964075) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid
PubChem CID138964075
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](/N=C/c1ccccc1C=O)C(=O)O
InChIInChI=1S/C13H15NO3/c1-9(2)12(13(16)17)14-7-10-5-3-4-6-11(10)8-15/h3-9,12H,1-2H3,(H,16,17)/b14-7+/t12-/m0/s1
InChIKeyQXMLLCWTMAOGTK-FUEWVNAISA-N
XLogP2.03
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

copper;2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methylbutanoic acid;hydrate
CID 5255158
(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-methylpentanoic acid
CID 135753857
3-methyl-2-(thiophen-2-ylmethylideneamino)butanoic acid
CID 102073340
(2S)-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid
CID 135440080
methyl (2S)-2-[(2-methoxyphenyl)methylideneamino]-3-methylbutanoate
CID 11482060
2-[(2-aminophenyl)methylideneamino]propanoic acid
CID 170755961
(2-formylphenyl)methylidenesulfamic acid
CID 173002533
(2S)-2-[(3-tert-butyl-2-hydroxyphenyl)methylideneamino]-N,N,3-trimethylbutanamide
CID 137015289
(2R)-3-methyl-2-phenylbutanoic acid
CID 7290444
2-[[(Z)-2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene]amino]-3-methylbutanoic acid
CID 135417313
2-aminopropanoic acid;2-chlorobenzaldehyde;copper
CID 175322684
(2-formylphenyl)-methyl-diphenylphosphanium
CID 86738614

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid (CID 138964075) is (2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid is CC(C)[C@H](/N=C/c1ccccc1C=O)C(=O)O.
What is the InChIKey of (2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid?
The InChIKey is QXMLLCWTMAOGTK-FUEWVNAISA-N. The full InChI is InChI=1S/C13H15NO3/c1-9(2)12(13(16)17)14-7-10-5-3-4-6-11(10)8-15/h3-9,12H,1-2H3,(H,16,17)/b14-7+/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid?
(2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid has a molecular weight of 233.27 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-formylphenyl)methylideneamino]-3-methylbutanoic acid is sourced from PubChem (CID 138964075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).