(2S)-2-(2-benzoylanilino)-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoic acid

C31H29NO4 — CID 10696048

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoic acid
SMILESCCc1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C31H29NO4/c1-2-22-12-14-24(15-13-22)21-36-26-18-16-23(17-19-26)20-29(31(34)35)32-28-11-7-6-10-27(28)30(33)25-8-4-3-5-9-25/h3-19,29,32H,2,20-21H2,1H3,(H,34,35)/t29-/m0/s1
InChIKeyZWXJREAJFOWGEZ-LJAQVGFWSA-N
MW479.58 g/mol
LogP6.17
Rot. Bonds11

About (2S)-2-(2-benzoylanilino)-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoic acid (PubChem CID 10696048) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoic acid
PubChem CID10696048
Molecular FormulaC31H29NO4
Molecular Weight479.58 g/mol
Exact Mass479.21
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoic acid
SMILESCCc1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C31H29NO4/c1-2-22-12-14-24(15-13-22)21-36-26-18-16-23(17-19-26)20-29(31(34)35)32-28-11-7-6-10-27(28)30(33)25-8-4-3-5-9-25/h3-19,29,32H,2,20-21H2,1H3,(H,34,35)/t29-/m0/s1
InChIKeyZWXJREAJFOWGEZ-LJAQVGFWSA-N
XLogP6.17
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.17
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-[(4-ethylphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoic acid (CID 10696048) is (2S)-2-(2-benzoylanilino)-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoic acid is CCc1ccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is ZWXJREAJFOWGEZ-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H29NO4/c1-2-22-12-14-24(15-13-22)21-36-26-18-16-23(17-19-26)20-29(31(34)35)32-28-11-7-6-10-27(28)30(33)25-8-4-3-5-9-25/h3-19,29,32H,2,20-21H2,1H3,(H,34,35)/t29-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 479.58 g/mol, XLogP of 6.17, 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-[(4-ethylphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10696048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).