(2S)-2-(benzylideneamino)-3-phenylpropanoic acid

C16H15NO2 — CID 102091968

IUPAC(2S)-2-(benzylideneamino)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)/N=C/c1ccccc1
InChIInChI=1S/C16H15NO2/c18-16(19)15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,18,19)/b17-12+/t15-/m0/s1
InChIKeyGGUKWEDEPRDYOR-YSKWHIJTSA-N
MW253.30 g/mol
LogP2.80
Rot. Bonds5

About (2S)-2-(benzylideneamino)-3-phenylpropanoic acid

(2S)-2-(benzylideneamino)-3-phenylpropanoic acid (PubChem CID 102091968) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (2S)-2-(benzylideneamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylideneamino)-3-phenylpropanoic acid
PubChem CID102091968
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(2S)-2-(benzylideneamino)-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)/N=C/c1ccccc1
InChIInChI=1S/C16H15NO2/c18-16(19)15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,18,19)/b17-12+/t15-/m0/s1
InChIKeyGGUKWEDEPRDYOR-YSKWHIJTSA-N
XLogP2.80
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2S)-2-(benzylideneamino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(benzylideneamino)-3-phenylpropanoic acid (CID 102091968) is (2S)-2-(benzylideneamino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(benzylideneamino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(benzylideneamino)-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)/N=C/c1ccccc1.
What is the InChIKey of (2S)-2-(benzylideneamino)-3-phenylpropanoic acid?
The InChIKey is GGUKWEDEPRDYOR-YSKWHIJTSA-N. The full InChI is InChI=1S/C16H15NO2/c18-16(19)15(11-13-7-3-1-4-8-13)17-12-14-9-5-2-6-10-14/h1-10,12,15H,11H2,(H,18,19)/b17-12+/t15-/m0/s1.
What are the key properties of (2S)-2-(benzylideneamino)-3-phenylpropanoic acid?
(2S)-2-(benzylideneamino)-3-phenylpropanoic acid has a molecular weight of 253.30 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylideneamino)-3-phenylpropanoic acid is sourced from PubChem (CID 102091968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).