3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid

C17H15ClN2O2 — CID 166226915

IUPAC3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid
SMILESN#Cc1cccc(CNC(Cc2cccc(Cl)c2)C(=O)O)c1
InChIInChI=1S/C17H15ClN2O2/c18-15-6-2-3-12(8-15)9-16(17(21)22)20-11-14-5-1-4-13(7-14)10-19/h1-8,16,20H,9,11H2,(H,21,22)
InChIKeyVAZYVKPASIEOPT-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.00
Rot. Bonds6

About 3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid

3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid (PubChem CID 166226915) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid
PubChem CID166226915
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid
SMILESN#Cc1cccc(CNC(Cc2cccc(Cl)c2)C(=O)O)c1
InChIInChI=1S/C17H15ClN2O2/c18-15-6-2-3-12(8-15)9-16(17(21)22)20-11-14-5-1-4-13(7-14)10-19/h1-8,16,20H,9,11H2,(H,21,22)
InChIKeyVAZYVKPASIEOPT-UHFFFAOYSA-N
XLogP3.00
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorophenyl)-N-[(3-cyanophenyl)methyl]acetamide
CID 62503408
(2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid
CID 174451213
3-[[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]methyl]benzonitrile
CID 104922914
2-[(3-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55062272
2-(benzhydrylcarbamoylamino)-3-(3-cyanophenyl)propanoic acid
CID 57247181
4-[[1-(3-chlorophenyl)propan-2-ylamino]methyl]benzonitrile
CID 43694814
methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
CID 43231753
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
2-[(3-cyanophenyl)methylsulfamoyl]propanoic acid
CID 54947596
4-amino-2-[(3-cyanophenyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 62315154
2-[(3-chlorophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 62533963
(2S)-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 39240389

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid (CID 166226915) is 3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid is N#Cc1cccc(CNC(Cc2cccc(Cl)c2)C(=O)O)c1.
What is the InChIKey of 3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid?
The InChIKey is VAZYVKPASIEOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c18-15-6-2-3-12(8-15)9-16(17(21)22)20-11-14-5-1-4-13(7-14)10-19/h1-8,16,20H,9,11H2,(H,21,22).
What are the key properties of 3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid?
3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid has a molecular weight of 314.77 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-[(3-cyanophenyl)methylamino]propanoic acid is sourced from PubChem (CID 166226915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).