(2S)-2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoic acid

C16H14ClNO2 — CID 67507287

IUPAC(2S)-2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO2/c17-14-8-6-13(7-9-14)11-18-15(16(19)20)10-12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,19,20)/b18-11+/t15-/m0/s1
InChIKeyUBAYGTWBBVISPB-LZNAANCOSA-N
MW287.75 g/mol
LogP3.45
Rot. Bonds5

About (2S)-2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoic acid

(2S)-2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoic acid (PubChem CID 67507287) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoic acid
PubChem CID67507287
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name(2S)-2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClNO2/c17-14-8-6-13(7-9-14)11-18-15(16(19)20)10-12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,19,20)/b18-11+/t15-/m0/s1
InChIKeyUBAYGTWBBVISPB-LZNAANCOSA-N
XLogP3.45
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.45
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-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoic acid (CID 67507287) is (2S)-2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)/N=C/c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoic acid?
The InChIKey is UBAYGTWBBVISPB-LZNAANCOSA-N. The full InChI is InChI=1S/C16H14ClNO2/c17-14-8-6-13(7-9-14)11-18-15(16(19)20)10-12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,19,20)/b18-11+/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoic acid?
(2S)-2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoic acid has a molecular weight of 287.75 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methylideneamino]-3-phenylpropanoic acid is sourced from PubChem (CID 67507287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).