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

C34H31N3O4 — CID 10602637

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4-phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid
SMILESCn1cc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C34H31N3O4/c1-37-23-31(25-10-4-2-5-11-25)36-32(37)20-21-41-27-18-16-24(17-19-27)22-30(34(39)40)35-29-15-9-8-14-28(29)33(38)26-12-6-3-7-13-26/h2-19,23,30,35H,20-22H2,1H3,(H,39,40)/t30-/m0/s1
InChIKeySPHKLMUBLYSWHJ-PMERELPUSA-N
MW545.64 g/mol
LogP6.05
Rot. Bonds12

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4-phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid (PubChem CID 10602637) 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-(1-methyl-4-phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4-phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid
PubChem CID10602637
Molecular FormulaC34H31N3O4
Molecular Weight545.64 g/mol
Exact Mass545.23
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4-phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid
SMILESCn1cc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C34H31N3O4/c1-37-23-31(25-10-4-2-5-11-25)36-32(37)20-21-41-27-18-16-24(17-19-27)22-30(34(39)40)35-29-15-9-8-14-28(29)33(38)26-12-6-3-7-13-26/h2-19,23,30,35H,20-22H2,1H3,(H,39,40)/t30-/m0/s1
InChIKeySPHKLMUBLYSWHJ-PMERELPUSA-N
XLogP6.05
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1-methyl-4-phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4-phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid (CID 10602637) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4-phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4-phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4-phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid is Cn1cc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4-phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is SPHKLMUBLYSWHJ-PMERELPUSA-N. The full InChI is InChI=1S/C34H31N3O4/c1-37-23-31(25-10-4-2-5-11-25)36-32(37)20-21-41-27-18-16-24(17-19-27)22-30(34(39)40)35-29-15-9-8-14-28(29)33(38)26-12-6-3-7-13-26/h2-19,23,30,35H,20-22H2,1H3,(H,39,40)/t30-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4-phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4-phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 545.64 g/mol, XLogP of 6.05, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-(1-methyl-4-phenylimidazol-2-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10602637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).