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

C33H38N4O4S — CID 11801489

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 11801489) has the molecular formula C33H38N4O4S and a molecular weight of 586.76 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 11801489
• Molecular Formula: C33H38N4O4S
• Molecular Weight: 586.76 g/mol
• Exact Mass: 586.26
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid
• SMILES: Cc1sc(NCCCN(C)C)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C33H38N4O4S/c1-23-28(36-33(42-23)34-19-9-20-37(2)3)18-21-41-26-16-14-24(15-17-26)22-30(32(39)40)35-29-13-8-7-12-27(29)31(38)25-10-5-4-6-11-25/h4-8,10-17,30,35H,9,18-22H2,1-3H3,(H,34,36)(H,39,40)/t30-/m0/s1
• InChIKey: XYXWXGMETORNHJ-PMERELPUSA-N
• XLogP: 5.78
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.76
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid (CID 11801489) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is Cc1sc(NCCCN(C)C)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?

The InChIKey is XYXWXGMETORNHJ-PMERELPUSA-N. The full InChI is InChI=1S/C33H38N4O4S/c1-23-28(36-33(42-23)34-19-9-20-37(2)3)18-21-41-26-16-14-24(15-17-26)22-30(32(39)40)35-29-13-8-7-12-27(29)31(38)25-10-5-4-6-11-25/h4-8,10-17,30,35H,9,18-22H2,1-3H3,(H,34,36)(H,39,40)/t30-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 586.76 g/mol, XLogP of 5.78, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-[3-(dimethylamino)propylamino]-5-methyl-1,3-thiazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 11801489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).