(2S)-2-(2-benzoylanilino)-3-[4-[2-(3-fluorophenyl)ethoxy]phenyl]propanoic acid

C30H26FNO4 — CID 10528836

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-(3-fluorophenyl)ethoxy]phenyl]propanoic acid
SMILESO=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2cccc(F)c2)cc1)C(=O)O
InChIInChI=1S/C30H26FNO4/c31-24-10-6-7-21(19-24)17-18-36-25-15-13-22(14-16-25)20-28(30(34)35)32-27-12-5-4-11-26(27)29(33)23-8-2-1-3-9-23/h1-16,19,28,32H,17-18,20H2,(H,34,35)/t28-/m0/s1
InChIKeyHBQGDOHABDMEFU-NDEPHWFRSA-N
MW483.54 g/mol
LogP5.79
Rot. Bonds11

About (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-fluorophenyl)ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-(3-fluorophenyl)ethoxy]phenyl]propanoic acid (PubChem CID 10528836) has the molecular formula C30H26FNO4 and a molecular weight of 483.54 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-fluorophenyl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(3-fluorophenyl)ethoxy]phenyl]propanoic acid
PubChem CID10528836
Molecular FormulaC30H26FNO4
Molecular Weight483.54 g/mol
Exact Mass483.18
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(3-fluorophenyl)ethoxy]phenyl]propanoic acid
SMILESO=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2cccc(F)c2)cc1)C(=O)O
InChIInChI=1S/C30H26FNO4/c31-24-10-6-7-21(19-24)17-18-36-25-15-13-22(14-16-25)20-28(30(34)35)32-27-12-5-4-11-26(27)29(33)23-8-2-1-3-9-23/h1-16,19,28,32H,17-18,20H2,(H,34,35)/t28-/m0/s1
InChIKeyHBQGDOHABDMEFU-NDEPHWFRSA-N
XLogP5.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.54
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-fluorophenyl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-fluorophenyl)ethoxy]phenyl]propanoic acid (CID 10528836) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-fluorophenyl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-fluorophenyl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-fluorophenyl)ethoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCc2cccc(F)c2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-fluorophenyl)ethoxy]phenyl]propanoic acid?
The InChIKey is HBQGDOHABDMEFU-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H26FNO4/c31-24-10-6-7-21(19-24)17-18-36-25-15-13-22(14-16-25)20-28(30(34)35)32-27-12-5-4-11-26(27)29(33)23-8-2-1-3-9-23/h1-16,19,28,32H,17-18,20H2,(H,34,35)/t28-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-fluorophenyl)ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-(3-fluorophenyl)ethoxy]phenyl]propanoic acid has a molecular weight of 483.54 g/mol, XLogP of 5.79, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-fluorophenyl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10528836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).