2-(benzhydrylideneamino)butanedioic acid

C17H15NO4 — CID 87406394

IUPAC2-(benzhydrylideneamino)butanedioic acid
SMILESO=C(O)CC(N=C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C17H15NO4/c19-15(20)11-14(17(21)22)18-16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,19,20)(H,21,22)
InChIKeyUEXUMBPSLDIPCC-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.45
Rot. Bonds6

About 2-(benzhydrylideneamino)butanedioic acid

2-(benzhydrylideneamino)butanedioic acid (PubChem CID 87406394) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)butanedioic acid.

Molecular Properties

Compound Name2-(benzhydrylideneamino)butanedioic acid
PubChem CID87406394
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name2-(benzhydrylideneamino)butanedioic acid
SMILESO=C(O)CC(N=C(c1ccccc1)c1ccccc1)C(=O)O
InChIInChI=1S/C17H15NO4/c19-15(20)11-14(17(21)22)18-16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,19,20)(H,21,22)
InChIKeyUEXUMBPSLDIPCC-UHFFFAOYSA-N
XLogP2.45
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(benzhydrylideneamino)-4-methylpentanoic acid
CID 87285851
(2S)-2-(benzhydrylideneamino)-3-(4-hydroxyphenyl)propanoic acid
CID 146628240
2-(benzhydrylideneamino)-5-phenylpent-4-ynoic acid
CID 123281578
2-(benzhydrylideneamino)-3-(3,5-dibromophenyl)propanoic acid
CID 175585178
(2R)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoic acid
CID 102180330
2-(benzhydrylideneamino)-7-fluoro-5,5-bis(2-fluoroethyl)heptanoic acid
CID 174936301
2-(benzhydrylideneamino)butanoate
CID 23167400
3-(benzhydrylideneamino)-4-phenylbutan-2-one
CID 22967228
(2S)-2-(benzhydrylideneamino)-3-[4-(methoxymethoxy)phenyl]propanoic acid
CID 146628187
2-(benzhydrylideneamino)-4-fluoro-4-methylheptanoic acid
CID 118879517
ethyl 2-(benzhydrylideneamino)pentanoate
CID 58898498
(3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one
CID 27153365

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)butanedioic acid?
The IUPAC name of 2-(benzhydrylideneamino)butanedioic acid (CID 87406394) is 2-(benzhydrylideneamino)butanedioic acid.
What is the SMILES notation for 2-(benzhydrylideneamino)butanedioic acid?
The canonical SMILES for 2-(benzhydrylideneamino)butanedioic acid is O=C(O)CC(N=C(c1ccccc1)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzhydrylideneamino)butanedioic acid?
The InChIKey is UEXUMBPSLDIPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c19-15(20)11-14(17(21)22)18-16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,19,20)(H,21,22).
What are the key properties of 2-(benzhydrylideneamino)butanedioic acid?
2-(benzhydrylideneamino)butanedioic acid has a molecular weight of 297.31 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)butanedioic acid is sourced from PubChem (CID 87406394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).