(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid

C31H30N2O4 — CID 10648889

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
SMILESCCc1ccc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)nc1
InChIInChI=1S/C31H30N2O4/c1-2-22-12-15-25(32-21-22)18-19-37-26-16-13-23(14-17-26)20-29(31(35)36)33-28-11-7-6-10-27(28)30(34)24-8-4-3-5-9-24/h3-17,21,29,33H,2,18-20H2,1H3,(H,35,36)/t29-/m0/s1
InChIKeyLTQRPVFZQDTKGR-LJAQVGFWSA-N
MW494.59 g/mol
LogP5.60
Rot. Bonds12

About (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid (PubChem CID 10648889) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
PubChem CID10648889
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
SMILESCCc1ccc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)nc1
InChIInChI=1S/C31H30N2O4/c1-2-22-12-15-25(32-21-22)18-19-37-26-16-13-23(14-17-26)20-29(31(35)36)33-28-11-7-6-10-27(28)30(34)24-8-4-3-5-9-24/h3-17,21,29,33H,2,18-20H2,1H3,(H,35,36)/t29-/m0/s1
InChIKeyLTQRPVFZQDTKGR-LJAQVGFWSA-N
XLogP5.60
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.60
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-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid (CID 10648889) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid is CCc1ccc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)nc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid?
The InChIKey is LTQRPVFZQDTKGR-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-2-22-12-15-25(32-21-22)18-19-37-26-16-13-23(14-17-26)20-29(31(35)36)33-28-11-7-6-10-27(28)30(34)24-8-4-3-5-9-24/h3-17,21,29,33H,2,18-20H2,1H3,(H,35,36)/t29-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid has a molecular weight of 494.59 g/mol, XLogP of 5.60, 12 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-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10648889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).