3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid

C27H34N2O6S — CID 57149187

About 3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 57149187) has the molecular formula C27H34N2O6S and a molecular weight of 514.64 g/mol. Its IUPAC name is 3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid
• PubChem CID: 57149187
• Molecular Formula: C27H34N2O6S
• Molecular Weight: 514.64 g/mol
• Exact Mass: 514.21
• IUPAC Name: 3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid
• SMILES: C[C@H](Cc1ncc(CCC(=O)O)s1)N(C[C@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1
• InChI: InChI=1S/C27H34N2O6S/c1-20(14-26-28-15-25(36-26)12-13-27(32)33)29(16-21(30)18-34-23-8-4-2-5-9-23)17-22(31)19-35-24-10-6-3-7-11-24/h2-11,15,20-22,30-31H,12-14,16-19H2,1H3,(H,32,33)/t20-,21+,22+/m1/s1
• InChIKey: ICGKEQVZKONWOQ-FSSWDIPSSA-N
• XLogP: 3.27
• TPSA: 112.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.64
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid?

The IUPAC name of 3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid (CID 57149187) is 3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid?

The canonical SMILES for 3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid is C[C@H](Cc1ncc(CCC(=O)O)s1)N(C[C@H](O)COc1ccccc1)C[C@H](O)COc1ccccc1.

What is the InChIKey of 3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid?

The InChIKey is ICGKEQVZKONWOQ-FSSWDIPSSA-N. The full InChI is InChI=1S/C27H34N2O6S/c1-20(14-26-28-15-25(36-26)12-13-27(32)33)29(16-21(30)18-34-23-8-4-2-5-9-23)17-22(31)19-35-24-10-6-3-7-11-24/h2-11,15,20-22,30-31H,12-14,16-19H2,1H3,(H,32,33)/t20-,21+,22+/m1/s1.

What are the key properties of 3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid?

3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 514.64 g/mol, XLogP of 3.27, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2R)-2-[bis[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 57149187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).