3-[[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C24H36N2O9S — CID 139485607

About 3-[[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

3-[[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 139485607) has the molecular formula C24H36N2O9S and a molecular weight of 528.62 g/mol. Its IUPAC name is 3-[[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
• PubChem CID: 139485607
• Molecular Formula: C24H36N2O9S
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.21
• IUPAC Name: 3-[[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N(C[C@H](O)COc1cccc(S(C)(=O)=O)c1)C1COC2(CCN(C(=O)O)CC2)C1
• InChI: InChI=1S/C24H36N2O9S/c1-23(2,3)35-22(30)26(17-13-24(34-15-17)8-10-25(11-9-24)21(28)29)14-18(27)16-33-19-6-5-7-20(12-19)36(4,31)32/h5-7,12,17-18,27H,8-11,13-16H2,1-4H3,(H,28,29)/t17?,18-/m0/s1
• InChIKey: CUUFYZCQEUAVRV-ZVAWYAOSSA-N
• XLogP: 2.37
• TPSA: 142.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?

The IUPAC name of 3-[[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 139485607) is 3-[[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

What is the SMILES notation for 3-[[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?

The canonical SMILES for 3-[[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is CC(C)(C)OC(=O)N(C[C@H](O)COc1cccc(S(C)(=O)=O)c1)C1COC2(CCN(C(=O)O)CC2)C1.

What is the InChIKey of 3-[[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?

The InChIKey is CUUFYZCQEUAVRV-ZVAWYAOSSA-N. The full InChI is InChI=1S/C24H36N2O9S/c1-23(2,3)35-22(30)26(17-13-24(34-15-17)8-10-25(11-9-24)21(28)29)14-18(27)16-33-19-6-5-7-20(12-19)36(4,31)32/h5-7,12,17-18,27H,8-11,13-16H2,1-4H3,(H,28,29)/t17?,18-/m0/s1.

What are the key properties of 3-[[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?

3-[[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 528.62 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-hydroxy-3-(3-methylsulfonylphenoxy)propyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 139485607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).