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

C30H27NO4 — CID 10528164

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
SMILESCc1cccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C30H27NO4/c1-21-8-7-9-23(18-21)20-35-25-16-14-22(15-17-25)19-28(30(33)34)31-27-13-6-5-12-26(27)29(32)24-10-3-2-4-11-24/h2-18,28,31H,19-20H2,1H3,(H,33,34)/t28-/m0/s1
InChIKeyLKNPQTJUMDVBTC-NDEPHWFRSA-N
MW465.55 g/mol
LogP5.91
Rot. Bonds10

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

(2S)-2-(2-benzoylanilino)-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid (PubChem CID 10528164) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
PubChem CID10528164
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
SMILESCc1cccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c1
InChIInChI=1S/C30H27NO4/c1-21-8-7-9-23(18-21)20-35-25-16-14-22(15-17-25)19-28(30(33)34)31-27-13-6-5-12-26(27)29(32)24-10-3-2-4-11-24/h2-18,28,31H,19-20H2,1H3,(H,33,34)/t28-/m0/s1
InChIKeyLKNPQTJUMDVBTC-NDEPHWFRSA-N
XLogP5.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.55
LogP ≤ 55.91
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-[(3-methylphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid (CID 10528164) is (2S)-2-(2-benzoylanilino)-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid is Cc1cccc(COc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is LKNPQTJUMDVBTC-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H27NO4/c1-21-8-7-9-23(18-21)20-35-25-16-14-22(15-17-25)19-28(30(33)34)31-27-13-6-5-12-26(27)29(32)24-10-3-2-4-11-24/h2-18,28,31H,19-20H2,1H3,(H,33,34)/t28-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 465.55 g/mol, XLogP of 5.91, 10 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-[(3-methylphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10528164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).