2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid

C23H32N2O5S — CID 70553911

About 2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid

2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid (PubChem CID 70553911) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid
• PubChem CID: 70553911
• Molecular Formula: C23H32N2O5S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.20
• IUPAC Name: 2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid
• SMILES: CCOC(=O)C(CCN[C@@H](C)C(=O)N1CCC2(CCSC2)C1C(=O)O)c1ccccc1
• InChI: InChI=1S/C23H32N2O5S/c1-3-30-22(29)18(17-7-5-4-6-8-17)9-12-24-16(2)20(26)25-13-10-23(11-14-31-15-23)19(25)21(27)28/h4-8,16,18-19,24H,3,9-15H2,1-2H3,(H,27,28)/t16-,18?,19?,23?/m0/s1
• InChIKey: QWYLJFDLJKIWTK-YFIJPLBFSA-N
• XLogP: 2.51
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid?

The IUPAC name of 2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid (CID 70553911) is 2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid.

What is the SMILES notation for 2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid?

The canonical SMILES for 2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid is CCOC(=O)C(CCN[C@@H](C)C(=O)N1CCC2(CCSC2)C1C(=O)O)c1ccccc1.

What is the InChIKey of 2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid?

The InChIKey is QWYLJFDLJKIWTK-YFIJPLBFSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-3-30-22(29)18(17-7-5-4-6-8-17)9-12-24-16(2)20(26)25-13-10-23(11-14-31-15-23)19(25)21(27)28/h4-8,16,18-19,24H,3,9-15H2,1-2H3,(H,27,28)/t16-,18?,19?,23?/m0/s1.

What are the key properties of 2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid?

2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid has a molecular weight of 448.59 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-[(4-ethoxy-4-oxo-3-phenylbutyl)amino]propanoyl]-7-thia-2-azaspiro[4.4]nonane-1-carboxylic acid is sourced from PubChem (CID 70553911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).