4-(tert-butylamino)-4-oxo-2-propan-2-ylsulfanylbutanoic acid;4-(tert-butylamino)-4-oxo-3-propan-2-ylsulfanylbutanoic acid;methane;bis(yttrium)

C23H44N2O6S2Y2-2 — CID 158306971

About 4-(tert-butylamino)-4-oxo-2-propan-2-ylsulfanylbutanoic acid;4-(tert-butylamino)-4-oxo-3-propan-2-ylsulfanylbutanoic acid;methane;bis(yttrium)

4-(tert-butylamino)-4-oxo-2-propan-2-ylsulfanylbutanoic acid;4-(tert-butylamino)-4-oxo-3-propan-2-ylsulfanylbutanoic acid;methane;bis(yttrium) (PubChem CID 158306971) has the molecular formula C23H44N2O6S2Y2-2 and a molecular weight of 686.56 g/mol. Its IUPAC name is 4-(tert-butylamino)-4-oxo-2-propan-2-ylsulfanylbutanoic acid;4-(tert-butylamino)-4-oxo-3-propan-2-ylsulfanylbutanoic acid;methane;bis(yttrium).

Molecular Properties

• Compound Name: 4-(tert-butylamino)-4-oxo-2-propan-2-ylsulfanylbutanoic acid;4-(tert-butylamino)-4-oxo-3-propan-2-ylsulfanylbutanoic acid;methane;bis(yttrium)
• PubChem CID: 158306971
• Molecular Formula: C23H44N2O6S2Y2-2
• Molecular Weight: 686.56 g/mol
• Exact Mass: 686.08
• IUPAC Name: 4-(tert-butylamino)-4-oxo-2-propan-2-ylsulfanylbutanoic acid;4-(tert-butylamino)-4-oxo-3-propan-2-ylsulfanylbutanoic acid;methane;bis(yttrium)
• SMILES: C.C[C-](C)SC(CC(=O)NC(C)(C)C)C(=O)O.C[C-](C)SC(CC(=O)O)C(=O)NC(C)(C)C.[Y].[Y]
• InChI: InChI=1S/2C11H20NO3S.CH4.2Y/c1-7(2)16-8(6-9(13)14)10(15)12-11(3,4)5;1-7(2)16-8(10(14)15)6-9(13)12-11(3,4)5;;;/h8H,6H2,1-5H3,(H,12,15)(H,13,14);8H,6H2,1-5H3,(H,12,13)(H,14,15);1H4;;/q2*-1
• InChIKey: HWWURNSTESEDCQ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 132.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.56
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylamino)-4-oxo-2-propan-2-ylsulfanylbutanoic acid;4-(tert-butylamino)-4-oxo-3-propan-2-ylsulfanylbutanoic acid;methane;bis(yttrium)?

The IUPAC name of 4-(tert-butylamino)-4-oxo-2-propan-2-ylsulfanylbutanoic acid;4-(tert-butylamino)-4-oxo-3-propan-2-ylsulfanylbutanoic acid;methane;bis(yttrium) (CID 158306971) is 4-(tert-butylamino)-4-oxo-2-propan-2-ylsulfanylbutanoic acid;4-(tert-butylamino)-4-oxo-3-propan-2-ylsulfanylbutanoic acid;methane;bis(yttrium).

What is the SMILES notation for 4-(tert-butylamino)-4-oxo-2-propan-2-ylsulfanylbutanoic acid;4-(tert-butylamino)-4-oxo-3-propan-2-ylsulfanylbutanoic acid;methane;bis(yttrium)?

The canonical SMILES for 4-(tert-butylamino)-4-oxo-2-propan-2-ylsulfanylbutanoic acid;4-(tert-butylamino)-4-oxo-3-propan-2-ylsulfanylbutanoic acid;methane;bis(yttrium) is C.C[C-](C)SC(CC(=O)NC(C)(C)C)C(=O)O.C[C-](C)SC(CC(=O)O)C(=O)NC(C)(C)C.[Y].[Y].

What is the InChIKey of 4-(tert-butylamino)-4-oxo-2-propan-2-ylsulfanylbutanoic acid;4-(tert-butylamino)-4-oxo-3-propan-2-ylsulfanylbutanoic acid;methane;bis(yttrium)?

The InChIKey is HWWURNSTESEDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20NO3S.CH4.2Y/c1-7(2)16-8(6-9(13)14)10(15)12-11(3,4)5;1-7(2)16-8(10(14)15)6-9(13)12-11(3,4)5;;;/h8H,6H2,1-5H3,(H,12,15)(H,13,14);8H,6H2,1-5H3,(H,12,13)(H,14,15);1H4;;/q2*-1;;;.

What are the key properties of 4-(tert-butylamino)-4-oxo-2-propan-2-ylsulfanylbutanoic acid;4-(tert-butylamino)-4-oxo-3-propan-2-ylsulfanylbutanoic acid;methane;bis(yttrium)?

4-(tert-butylamino)-4-oxo-2-propan-2-ylsulfanylbutanoic acid;4-(tert-butylamino)-4-oxo-3-propan-2-ylsulfanylbutanoic acid;methane;bis(yttrium) has a molecular weight of 686.56 g/mol, XLogP of 4.73, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(tert-butylamino)-4-oxo-2-propan-2-ylsulfanylbutanoic acid;4-(tert-butylamino)-4-oxo-3-propan-2-ylsulfanylbutanoic acid;methane;bis(yttrium) is sourced from PubChem (CID 158306971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).