methyl (3S,5R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-2-azaspiro[4.5]decane-3-carboxylate

C24H42N2O5 — CID 163920232

About methyl (3S,5R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-2-azaspiro[4.5]decane-3-carboxylate

methyl (3S,5R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-2-azaspiro[4.5]decane-3-carboxylate (PubChem CID 163920232) has the molecular formula C24H42N2O5 and a molecular weight of 438.61 g/mol. Its IUPAC name is methyl (3S,5R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-2-azaspiro[4.5]decane-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3S,5R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-2-azaspiro[4.5]decane-3-carboxylate
• PubChem CID: 163920232
• Molecular Formula: C24H42N2O5
• Molecular Weight: 438.61 g/mol
• Exact Mass: 438.31
• IUPAC Name: methyl (3S,5R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-2-azaspiro[4.5]decane-3-carboxylate
• SMILES: COC(=O)[C@@H]1C[C@@]2(CCCCC2(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C24H42N2O5/c1-21(2,3)17(25-20(29)31-22(4,5)6)18(27)26-15-24(14-16(26)19(28)30-9)13-11-10-12-23(24,7)8/h16-17H,10-15H2,1-9H3,(H,25,29)/t16-,17+,24-/m0/s1
• InChIKey: QZUMEXCNQKISAE-SRGWNRLKSA-N
• XLogP: 4.29
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.61
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl (3S,5R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-2-azaspiro[4.5]decane-3-carboxylate?

The IUPAC name of methyl (3S,5R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-2-azaspiro[4.5]decane-3-carboxylate (CID 163920232) is methyl (3S,5R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-2-azaspiro[4.5]decane-3-carboxylate.

What is the SMILES notation for methyl (3S,5R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-2-azaspiro[4.5]decane-3-carboxylate?

The canonical SMILES for methyl (3S,5R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-2-azaspiro[4.5]decane-3-carboxylate is COC(=O)[C@@H]1C[C@@]2(CCCCC2(C)C)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.

What is the InChIKey of methyl (3S,5R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-2-azaspiro[4.5]decane-3-carboxylate?

The InChIKey is QZUMEXCNQKISAE-SRGWNRLKSA-N. The full InChI is InChI=1S/C24H42N2O5/c1-21(2,3)17(25-20(29)31-22(4,5)6)18(27)26-15-24(14-16(26)19(28)30-9)13-11-10-12-23(24,7)8/h16-17H,10-15H2,1-9H3,(H,25,29)/t16-,17+,24-/m0/s1.

What are the key properties of methyl (3S,5R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-2-azaspiro[4.5]decane-3-carboxylate?

methyl (3S,5R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-2-azaspiro[4.5]decane-3-carboxylate has a molecular weight of 438.61 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S,5R)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-2-azaspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 163920232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).