(8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid

C23H32N2O5S — CID 67852639

About (8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid

(8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid (PubChem CID 67852639) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is (8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid.

Molecular Properties

• Compound Name: (8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
• PubChem CID: 67852639
• Molecular Formula: C23H32N2O5S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.20
• IUPAC Name: (8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid
• SMILES: CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(CCSC2)C[C@H]1C(=O)O
• InChI: InChI=1S/C23H32N2O5S/c1-3-30-22(29)18(10-9-17-7-5-4-6-8-17)24-16(2)20(26)25-14-23(11-12-31-15-23)13-19(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: JZQMYZYHNUBBGW-FHNOQDHRSA-N
• XLogP: 2.34
• 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	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?

The IUPAC name of (8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid (CID 67852639) is (8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid.

What is the SMILES notation for (8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?

The canonical SMILES for (8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid is CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(CCSC2)C[C@H]1C(=O)O.

What is the InChIKey of (8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?

The InChIKey is JZQMYZYHNUBBGW-FHNOQDHRSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-3-30-22(29)18(10-9-17-7-5-4-6-8-17)24-16(2)20(26)25-14-23(11-12-31-15-23)13-19(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 (8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid?

(8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid has a molecular weight of 448.59 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-7-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-thia-7-azaspiro[4.4]nonane-8-carboxylic acid is sourced from PubChem (CID 67852639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).