2-amino-3-[4-[(benzylideneamino)oxymethyl]phenyl]propanoic acid

C17H18N2O3 — CID 123957703

IUPAC2-amino-3-[4-[(benzylideneamino)oxymethyl]phenyl]propanoic acid
SMILESNC(Cc1ccc(CON=Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H18N2O3/c18-16(17(20)21)10-13-6-8-15(9-7-13)12-22-19-11-14-4-2-1-3-5-14/h1-9,11,16H,10,12,18H2,(H,20,21)
InChIKeyGFUUCDWXWNJRPC-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.19
Rot. Bonds7

About 2-amino-3-[4-[(benzylideneamino)oxymethyl]phenyl]propanoic acid

2-amino-3-[4-[(benzylideneamino)oxymethyl]phenyl]propanoic acid (PubChem CID 123957703) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-amino-3-[4-[(benzylideneamino)oxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[(benzylideneamino)oxymethyl]phenyl]propanoic acid
PubChem CID123957703
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name2-amino-3-[4-[(benzylideneamino)oxymethyl]phenyl]propanoic acid
SMILESNC(Cc1ccc(CON=Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H18N2O3/c18-16(17(20)21)10-13-6-8-15(9-7-13)12-22-19-11-14-4-2-1-3-5-14/h1-9,11,16H,10,12,18H2,(H,20,21)
InChIKeyGFUUCDWXWNJRPC-UHFFFAOYSA-N
XLogP2.19
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[(benzylideneamino)oxymethyl]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[(benzylideneamino)oxymethyl]phenyl]propanoic acid (CID 123957703) is 2-amino-3-[4-[(benzylideneamino)oxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[(benzylideneamino)oxymethyl]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[(benzylideneamino)oxymethyl]phenyl]propanoic acid is NC(Cc1ccc(CON=Cc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[(benzylideneamino)oxymethyl]phenyl]propanoic acid?
The InChIKey is GFUUCDWXWNJRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c18-16(17(20)21)10-13-6-8-15(9-7-13)12-22-19-11-14-4-2-1-3-5-14/h1-9,11,16H,10,12,18H2,(H,20,21).
What are the key properties of 2-amino-3-[4-[(benzylideneamino)oxymethyl]phenyl]propanoic acid?
2-amino-3-[4-[(benzylideneamino)oxymethyl]phenyl]propanoic acid has a molecular weight of 298.34 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[(benzylideneamino)oxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 123957703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).