3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid

C14H16N2O4 — CID 91325310

IUPAC3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid
SMILESC/C(CC(=O)O)=N\c1ccccc1/N=C(\C)CC(=O)O
InChIInChI=1S/C14H16N2O4/c1-9(7-13(17)18)15-11-5-3-4-6-12(11)16-10(2)8-14(19)20/h3-6H,7-8H2,1-2H3,(H,17,18)(H,19,20)/b15-9+,16-10+
InChIKeyNAVFNRGWFIXWEV-KAVGSWPWSA-N
MW276.29 g/mol
LogP2.82
Rot. Bonds6

About 3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid

3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid (PubChem CID 91325310) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid.

Molecular Properties

Compound Name3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid
PubChem CID91325310
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid
SMILESC/C(CC(=O)O)=N\c1ccccc1/N=C(\C)CC(=O)O
InChIInChI=1S/C14H16N2O4/c1-9(7-13(17)18)15-11-5-3-4-6-12(11)16-10(2)8-14(19)20/h3-6H,7-8H2,1-2H3,(H,17,18)(H,19,20)/b15-9+,16-10+
InChIKeyNAVFNRGWFIXWEV-KAVGSWPWSA-N
XLogP2.82
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)iminobutanoic acid
CID 54185371
3-benzyliminobutanoic acid
CID 23175618
1-phenyl-3-(2-propan-2-ylsulfanylphenyl)iminobutan-1-one
CID 91324539
methyl 3-(2-methylphenyl)iminobutanoate
CID 54292999
4-[2,4,5-tris(4-oxopentan-2-ylideneamino)phenyl]iminopentan-2-one
CID 163695713
ethane;N-(2-methylphenyl)butan-2-imine
CID 142132579
1-phenyl-3-quinolin-8-yliminobutan-1-one
CID 90728099
3-oxobutanoic acid;1-phenylethanone
CID 67450141
aniline;3-oxobutanoic acid
CID 67862985
N-ethylaniline;propanedioic acid
CID 67742199
3-oxobutanoic acid;2-phenylacetic acid
CID 91330939
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid?
The IUPAC name of 3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid (CID 91325310) is 3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid.
What is the SMILES notation for 3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid?
The canonical SMILES for 3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid is C/C(CC(=O)O)=N\c1ccccc1/N=C(\C)CC(=O)O.
What is the InChIKey of 3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid?
The InChIKey is NAVFNRGWFIXWEV-KAVGSWPWSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9(7-13(17)18)15-11-5-3-4-6-12(11)16-10(2)8-14(19)20/h3-6H,7-8H2,1-2H3,(H,17,18)(H,19,20)/b15-9+,16-10+.
What are the key properties of 3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid?
3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-carboxypropan-2-ylideneamino)phenyl]iminobutanoic acid is sourced from PubChem (CID 91325310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).