(2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]propanoic acid

C32H32N2O4 — CID 10767943

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]propanoic acid
SMILESCN(C)c1ccc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C32H32N2O4/c1-34(2)26-16-12-23(13-17-26)20-21-38-27-18-14-24(15-19-27)22-30(32(36)37)33-29-11-7-6-10-28(29)31(35)25-8-4-3-5-9-25/h3-19,30,33H,20-22H2,1-2H3,(H,36,37)/t30-/m0/s1
InChIKeyVNLOLGBBFUHTBM-PMERELPUSA-N
MW508.62 g/mol
LogP5.71
Rot. Bonds12

About (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]propanoic acid (PubChem CID 10767943) has the molecular formula C32H32N2O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]propanoic acid
PubChem CID10767943
Molecular FormulaC32H32N2O4
Molecular Weight508.62 g/mol
Exact Mass508.24
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]propanoic acid
SMILESCN(C)c1ccc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1
InChIInChI=1S/C32H32N2O4/c1-34(2)26-16-12-23(13-17-26)20-21-38-27-18-14-24(15-19-27)22-30(32(36)37)33-29-11-7-6-10-28(29)31(35)25-8-4-3-5-9-25/h3-19,30,33H,20-22H2,1-2H3,(H,36,37)/t30-/m0/s1
InChIKeyVNLOLGBBFUHTBM-PMERELPUSA-N
XLogP5.71
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[4-(dimethylamino)phenyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]propanoic acid (CID 10767943) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]propanoic acid is CN(C)c1ccc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)cc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]propanoic acid?
The InChIKey is VNLOLGBBFUHTBM-PMERELPUSA-N. The full InChI is InChI=1S/C32H32N2O4/c1-34(2)26-16-12-23(13-17-26)20-21-38-27-18-14-24(15-19-27)22-30(32(36)37)33-29-11-7-6-10-28(29)31(35)25-8-4-3-5-9-25/h3-19,30,33H,20-22H2,1-2H3,(H,36,37)/t30-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]propanoic acid has a molecular weight of 508.62 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[4-(dimethylamino)phenyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10767943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).