(2S)-2-(2-benzoylanilino)-3-[4-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid

C33H33NO4 — CID 10553649

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid
SMILESCC(C)C(COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C33H33NO4/c1-23(2)29(25-11-5-3-6-12-25)22-38-27-19-17-24(18-20-27)21-31(33(36)37)34-30-16-10-9-15-28(30)32(35)26-13-7-4-8-14-26/h3-20,23,29,31,34H,21-22H2,1-2H3,(H,36,37)/t29?,31-/m0/s1
InChIKeySJUFXVIPRGVABK-RDFOUATCSA-N
MW507.63 g/mol
LogP6.84
Rot. Bonds12

About (2S)-2-(2-benzoylanilino)-3-[4-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid (PubChem CID 10553649) has the molecular formula C33H33NO4 and a molecular weight of 507.63 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid
PubChem CID10553649
Molecular FormulaC33H33NO4
Molecular Weight507.63 g/mol
Exact Mass507.24
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid
SMILESCC(C)C(COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C33H33NO4/c1-23(2)29(25-11-5-3-6-12-25)22-38-27-19-17-24(18-20-27)21-31(33(36)37)34-30-16-10-9-15-28(30)32(35)26-13-7-4-8-14-26/h3-20,23,29,31,34H,21-22H2,1-2H3,(H,36,37)/t29?,31-/m0/s1
InChIKeySJUFXVIPRGVABK-RDFOUATCSA-N
XLogP6.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid (CID 10553649) is (2S)-2-(2-benzoylanilino)-3-[4-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid is CC(C)C(COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid?
The InChIKey is SJUFXVIPRGVABK-RDFOUATCSA-N. The full InChI is InChI=1S/C33H33NO4/c1-23(2)29(25-11-5-3-6-12-25)22-38-27-19-17-24(18-20-27)21-31(33(36)37)34-30-16-10-9-15-28(30)32(35)26-13-7-4-8-14-26/h3-20,23,29,31,34H,21-22H2,1-2H3,(H,36,37)/t29?,31-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid has a molecular weight of 507.63 g/mol, XLogP of 6.84, 12 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-(3-methyl-2-phenylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 10553649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).