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

C22H19NO3 — CID 67920407

IUPAC(2S)-2-(2-benzoylanilino)-3-phenylpropanoic acid
SMILESO=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H19NO3/c24-21(17-11-5-2-6-12-17)18-13-7-8-14-19(18)23-20(22(25)26)15-16-9-3-1-4-10-16/h1-14,20,23H,15H2,(H,25,26)/t20-/m0/s1
InChIKeyUMYDHGPSXLKQMT-FQEVSTJZSA-N
MW345.40 g/mol
LogP4.03
Rot. Bonds7

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

(2S)-2-(2-benzoylanilino)-3-phenylpropanoic acid (PubChem CID 67920407) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-phenylpropanoic acid
PubChem CID67920407
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name(2S)-2-(2-benzoylanilino)-3-phenylpropanoic acid
SMILESO=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H19NO3/c24-21(17-11-5-2-6-12-17)18-13-7-8-14-19(18)23-20(22(25)26)15-16-9-3-1-4-10-16/h1-14,20,23H,15H2,(H,25,26)/t20-/m0/s1
InChIKeyUMYDHGPSXLKQMT-FQEVSTJZSA-N
XLogP4.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-phenylpropanoic acid (CID 67920407) is (2S)-2-(2-benzoylanilino)-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-phenylpropanoic acid is O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-phenylpropanoic acid?
The InChIKey is UMYDHGPSXLKQMT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19NO3/c24-21(17-11-5-2-6-12-17)18-13-7-8-14-19(18)23-20(22(25)26)15-16-9-3-1-4-10-16/h1-14,20,23H,15H2,(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-phenylpropanoic acid?
(2S)-2-(2-benzoylanilino)-3-phenylpropanoic acid has a molecular weight of 345.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-phenylpropanoic acid is sourced from PubChem (CID 67920407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).