(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethoxy]phenyl]propanoic acid

C34H31N3O4 — CID 10578478

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1[nH]c(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C34H31N3O4/c1-23-29(37-33(35-23)26-12-6-3-7-13-26)20-21-41-27-18-16-24(17-19-27)22-31(34(39)40)36-30-15-9-8-14-28(30)32(38)25-10-4-2-5-11-25/h2-19,31,36H,20-22H2,1H3,(H,35,37)(H,39,40)/t31-/m0/s1
InChIKeySCFHGNMHMPSWDS-HKBQPEDESA-N
MW545.64 g/mol
LogP6.35
Rot. Bonds12

About (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 10578478) has the molecular formula C34H31N3O4 and a molecular weight of 545.64 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethoxy]phenyl]propanoic acid
PubChem CID10578478
Molecular FormulaC34H31N3O4
Molecular Weight545.64 g/mol
Exact Mass545.23
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethoxy]phenyl]propanoic acid
SMILESCc1[nH]c(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C34H31N3O4/c1-23-29(37-33(35-23)26-12-6-3-7-13-26)20-21-41-27-18-16-24(17-19-27)22-31(34(39)40)36-30-15-9-8-14-28(30)32(38)25-10-4-2-5-11-25/h2-19,31,36H,20-22H2,1H3,(H,35,37)(H,39,40)/t31-/m0/s1
InChIKeySCFHGNMHMPSWDS-HKBQPEDESA-N
XLogP6.35
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 56.35
H-Bond Donors ≤ 53
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-methyl-2-phenyl-1H-imidazol-4-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethoxy]phenyl]propanoic acid (CID 10578478) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethoxy]phenyl]propanoic acid is Cc1[nH]c(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is SCFHGNMHMPSWDS-HKBQPEDESA-N. The full InChI is InChI=1S/C34H31N3O4/c1-23-29(37-33(35-23)26-12-6-3-7-13-26)20-21-41-27-18-16-24(17-19-27)22-31(34(39)40)36-30-15-9-8-14-28(30)32(38)25-10-4-2-5-11-25/h2-19,31,36H,20-22H2,1H3,(H,35,37)(H,39,40)/t31-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 545.64 g/mol, XLogP of 6.35, 12 rotatable bonds, 3 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-methyl-2-phenyl-1H-imidazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10578478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).