8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid

C25H36N2O6 — CID 67852453

About 8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid

8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 67852453) has the molecular formula C25H36N2O6 and a molecular weight of 460.57 g/mol. Its IUPAC name is 8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

• Compound Name: 8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid
• PubChem CID: 67852453
• Molecular Formula: C25H36N2O6
• Molecular Weight: 460.57 g/mol
• Exact Mass: 460.26
• IUPAC Name: 8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid
• SMILES: CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(CCCOC2)CCC1C(=O)O
• InChI: InChI=1S/C25H36N2O6/c1-3-33-24(31)20(11-10-19-8-5-4-6-9-19)26-18(2)22(28)27-16-25(13-7-15-32-17-25)14-12-21(27)23(29)30/h4-6,8-9,18,20-21,26H,3,7,10-17H2,1-2H3,(H,29,30)/t18-,20?,21?,25?/m0/s1
• InChIKey: UURZWOFYUPMIBV-OBPJSUMJSA-N
• XLogP: 2.40
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.57
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid?

The IUPAC name of 8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid (CID 67852453) is 8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid.

What is the SMILES notation for 8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid?

The canonical SMILES for 8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid is CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(CCCOC2)CCC1C(=O)O.

What is the InChIKey of 8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid?

The InChIKey is UURZWOFYUPMIBV-OBPJSUMJSA-N. The full InChI is InChI=1S/C25H36N2O6/c1-3-33-24(31)20(11-10-19-8-5-4-6-9-19)26-18(2)22(28)27-16-25(13-7-15-32-17-25)14-12-21(27)23(29)30/h4-6,8-9,18,20-21,26H,3,7,10-17H2,1-2H3,(H,29,30)/t18-,20?,21?,25?/m0/s1.

What are the key properties of 8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid?

8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 460.57 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-2-oxa-8-azaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 67852453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).