(2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid

C29H26N2O4 — CID 10695518

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid
SMILESO=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2ccccn2)cc1)C(=O)O
InChIInChI=1S/C29H26N2O4/c32-28(22-8-2-1-3-9-22)25-11-4-5-12-26(25)31-27(29(33)34)20-21-13-15-24(16-14-21)35-19-17-23-10-6-7-18-30-23/h1-16,18,27,31H,17,19-20H2,(H,33,34)/t27-/m0/s1
InChIKeyDQRYEVIVZNJERV-MHZLTWQESA-N
MW466.54 g/mol
LogP5.04
Rot. Bonds11

About (2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid (PubChem CID 10695518) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid
PubChem CID10695518
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid
SMILESO=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2ccccn2)cc1)C(=O)O
InChIInChI=1S/C29H26N2O4/c32-28(22-8-2-1-3-9-22)25-11-4-5-12-26(25)31-27(29(33)34)20-21-13-15-24(16-14-21)35-19-17-23-10-6-7-18-30-23/h1-16,18,27,31H,17,19-20H2,(H,33,34)/t27-/m0/s1
InChIKeyDQRYEVIVZNJERV-MHZLTWQESA-N
XLogP5.04
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid (CID 10695518) is (2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2ccccn2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid?
The InChIKey is DQRYEVIVZNJERV-MHZLTWQESA-N. The full InChI is InChI=1S/C29H26N2O4/c32-28(22-8-2-1-3-9-22)25-11-4-5-12-26(25)31-27(29(33)34)20-21-13-15-24(16-14-21)35-19-17-23-10-6-7-18-30-23/h1-16,18,27,31H,17,19-20H2,(H,33,34)/t27-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid has a molecular weight of 466.54 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-(2-pyridin-2-ylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 10695518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).