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

C30H27NO4 — CID 10624045

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
SMILESCc1ccccc1COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C30H27NO4/c1-21-9-5-6-12-24(21)20-35-25-17-15-22(16-18-25)19-28(30(33)34)31-27-14-8-7-13-26(27)29(32)23-10-3-2-4-11-23/h2-18,28,31H,19-20H2,1H3,(H,33,34)/t28-/m0/s1
InChIKeyUVEDSGIRBNWXOO-NDEPHWFRSA-N
MW465.55 g/mol
LogP5.91
Rot. Bonds10

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

(2S)-2-(2-benzoylanilino)-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid (PubChem CID 10624045) has the molecular formula C30H27NO4 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
PubChem CID10624045
Molecular FormulaC30H27NO4
Molecular Weight465.55 g/mol
Exact Mass465.19
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid
SMILESCc1ccccc1COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C30H27NO4/c1-21-9-5-6-12-24(21)20-35-25-17-15-22(16-18-25)19-28(30(33)34)31-27-14-8-7-13-26(27)29(32)23-10-3-2-4-11-23/h2-18,28,31H,19-20H2,1H3,(H,33,34)/t28-/m0/s1
InChIKeyUVEDSGIRBNWXOO-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid (CID 10624045) is (2S)-2-(2-benzoylanilino)-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid is Cc1ccccc1COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[(2-methylphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is UVEDSGIRBNWXOO-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H27NO4/c1-21-9-5-6-12-24(21)20-35-25-17-15-22(16-18-25)19-28(30(33)34)31-27-14-8-7-13-26(27)29(32)23-10-3-2-4-11-23/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-[(2-methylphenyl)methoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[(2-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-[(2-methylphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 10624045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).