methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate

C21H33N3O6S2 — CID 74224999

About methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate

methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate (PubChem CID 74224999) has the molecular formula C21H33N3O6S2 and a molecular weight of 487.64 g/mol. Its IUPAC name is methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate
• PubChem CID: 74224999
• Molecular Formula: C21H33N3O6S2
• Molecular Weight: 487.64 g/mol
• Exact Mass: 487.18
• IUPAC Name: methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate
• SMILES: COC(=O)[C@H](COC(C)(C)C)NC(=O)N1CCC2(CCN(S(=O)(=O)c3cccs3)CC2)C1
• InChI: InChI=1S/C21H33N3O6S2/c1-20(2,3)30-14-16(18(25)29-4)22-19(26)23-10-7-21(15-23)8-11-24(12-9-21)32(27,28)17-6-5-13-31-17/h5-6,13,16H,7-12,14-15H2,1-4H3,(H,22,26)/t16-/m0/s1
• InChIKey: IWWZQMIKSOBLEK-INIZCTEOSA-N
• XLogP: 2.29
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.64
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate?

The IUPAC name of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate (CID 74224999) is methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate.

What is the SMILES notation for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate?

The canonical SMILES for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate is COC(=O)[C@H](COC(C)(C)C)NC(=O)N1CCC2(CCN(S(=O)(=O)c3cccs3)CC2)C1.

What is the InChIKey of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate?

The InChIKey is IWWZQMIKSOBLEK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H33N3O6S2/c1-20(2,3)30-14-16(18(25)29-4)22-19(26)23-10-7-21(15-23)8-11-24(12-9-21)32(27,28)17-6-5-13-31-17/h5-6,13,16H,7-12,14-15H2,1-4H3,(H,22,26)/t16-/m0/s1.

What are the key properties of methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate?

methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate has a molecular weight of 487.64 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decane-2-carbonyl)amino]propanoate is sourced from PubChem (CID 74224999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).