(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid

C33H34N2O4 — CID 10602101

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid
SMILESCCN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1cccc(C)c1
InChIInChI=1S/C33H34N2O4/c1-3-35(27-13-9-10-24(2)22-27)20-21-39-28-18-16-25(17-19-28)23-31(33(37)38)34-30-15-8-7-14-29(30)32(36)26-11-5-4-6-12-26/h4-19,22,31,34H,3,20-21,23H2,1-2H3,(H,37,38)/t31-/m0/s1
InChIKeyVEOISHOMDBGRAD-HKBQPEDESA-N
MW522.65 g/mol
LogP6.24
Rot. Bonds13

About (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid (PubChem CID 10602101) has the molecular formula C33H34N2O4 and a molecular weight of 522.65 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid
PubChem CID10602101
Molecular FormulaC33H34N2O4
Molecular Weight522.65 g/mol
Exact Mass522.25
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid
SMILESCCN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1cccc(C)c1
InChIInChI=1S/C33H34N2O4/c1-3-35(27-13-9-10-24(2)22-27)20-21-39-28-18-16-25(17-19-28)23-31(33(37)38)34-30-15-8-7-14-29(30)32(36)26-11-5-4-6-12-26/h4-19,22,31,34H,3,20-21,23H2,1-2H3,(H,37,38)/t31-/m0/s1
InChIKeyVEOISHOMDBGRAD-HKBQPEDESA-N
XLogP6.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.24
H-Bond Donors ≤ 52
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-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid (CID 10602101) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid is CCN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1cccc(C)c1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid?
The InChIKey is VEOISHOMDBGRAD-HKBQPEDESA-N. The full InChI is InChI=1S/C33H34N2O4/c1-3-35(27-13-9-10-24(2)22-27)20-21-39-28-18-16-25(17-19-28)23-31(33(37)38)34-30-15-8-7-14-29(30)32(36)26-11-5-4-6-12-26/h4-19,22,31,34H,3,20-21,23H2,1-2H3,(H,37,38)/t31-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid has a molecular weight of 522.65 g/mol, XLogP of 6.24, 13 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-(N-ethyl-3-methylanilino)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10602101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).