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

C28H26N2O4S — CID 10528951

IUPAC(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid
SMILESCc1ncsc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C28H26N2O4S/c1-19-26(35-18-29-19)15-16-34-22-13-11-20(12-14-22)17-25(28(32)33)30-24-10-6-5-9-23(24)27(31)21-7-3-2-4-8-21/h2-14,18,25,30H,15-17H2,1H3,(H,32,33)/t25-/m0/s1
InChIKeyRLEAWABYZLHNEG-VWLOTQADSA-N
MW486.59 g/mol
LogP5.41
Rot. Bonds11

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid (PubChem CID 10528951) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid
PubChem CID10528951
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC Name(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid
SMILESCc1ncsc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C28H26N2O4S/c1-19-26(35-18-29-19)15-16-34-22-13-11-20(12-14-22)17-25(28(32)33)30-24-10-6-5-9-23(24)27(31)21-7-3-2-4-8-21/h2-14,18,25,30H,15-17H2,1H3,(H,32,33)/t25-/m0/s1
InChIKeyRLEAWABYZLHNEG-VWLOTQADSA-N
XLogP5.41
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid (CID 10528951) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid is Cc1ncsc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is RLEAWABYZLHNEG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26N2O4S/c1-19-26(35-18-29-19)15-16-34-22-13-11-20(12-14-22)17-25(28(32)33)30-24-10-6-5-9-23(24)27(31)21-7-3-2-4-8-21/h2-14,18,25,30H,15-17H2,1H3,(H,32,33)/t25-/m0/s1.
What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid?
(2S)-2-(2-benzoylanilino)-3-[4-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 486.59 g/mol, XLogP of 5.41, 11 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-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10528951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).