tert-butyl (3S)-3-[[6-methoxy-2-(2-quinolin-4-ylethoxy)-3-pyridinyl]sulfonylamino]-4-oxobutanoate

C25H29N3O7S — CID 87969955

About tert-butyl (3S)-3-[[6-methoxy-2-(2-quinolin-4-ylethoxy)-3-pyridinyl]sulfonylamino]-4-oxobutanoate

tert-butyl (3S)-3-[[6-methoxy-2-(2-quinolin-4-ylethoxy)-3-pyridinyl]sulfonylamino]-4-oxobutanoate (PubChem CID 87969955) has the molecular formula C25H29N3O7S and a molecular weight of 515.59 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-methoxy-2-(2-quinolin-4-ylethoxy)-3-pyridinyl]sulfonylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[6-methoxy-2-(2-quinolin-4-ylethoxy)-3-pyridinyl]sulfonylamino]-4-oxobutanoate
• PubChem CID: 87969955
• Molecular Formula: C25H29N3O7S
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.17
• IUPAC Name: tert-butyl (3S)-3-[[6-methoxy-2-(2-quinolin-4-ylethoxy)-3-pyridinyl]sulfonylamino]-4-oxobutanoate
• SMILES: COc1ccc(S(=O)(=O)N[C@H](C=O)CC(=O)OC(C)(C)C)c(OCCc2ccnc3ccccc23)n1
• InChI: InChI=1S/C25H29N3O7S/c1-25(2,3)35-23(30)15-18(16-29)28-36(31,32)21-9-10-22(33-4)27-24(21)34-14-12-17-11-13-26-20-8-6-5-7-19(17)20/h5-11,13,16,18,28H,12,14-15H2,1-4H3/t18-/m0/s1
• InChIKey: MKVOEMFZGFIFLD-SFHVURJKSA-N
• XLogP: 2.84
• TPSA: 133.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-methoxy-2-(2-quinolin-4-ylethoxy)-3-pyridinyl]sulfonylamino]-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-3-[[6-methoxy-2-(2-quinolin-4-ylethoxy)-3-pyridinyl]sulfonylamino]-4-oxobutanoate (CID 87969955) is tert-butyl (3S)-3-[[6-methoxy-2-(2-quinolin-4-ylethoxy)-3-pyridinyl]sulfonylamino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-3-[[6-methoxy-2-(2-quinolin-4-ylethoxy)-3-pyridinyl]sulfonylamino]-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-3-[[6-methoxy-2-(2-quinolin-4-ylethoxy)-3-pyridinyl]sulfonylamino]-4-oxobutanoate is COc1ccc(S(=O)(=O)N[C@H](C=O)CC(=O)OC(C)(C)C)c(OCCc2ccnc3ccccc23)n1.

What is the InChIKey of tert-butyl (3S)-3-[[6-methoxy-2-(2-quinolin-4-ylethoxy)-3-pyridinyl]sulfonylamino]-4-oxobutanoate?

The InChIKey is MKVOEMFZGFIFLD-SFHVURJKSA-N. The full InChI is InChI=1S/C25H29N3O7S/c1-25(2,3)35-23(30)15-18(16-29)28-36(31,32)21-9-10-22(33-4)27-24(21)34-14-12-17-11-13-26-20-8-6-5-7-19(17)20/h5-11,13,16,18,28H,12,14-15H2,1-4H3/t18-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[6-methoxy-2-(2-quinolin-4-ylethoxy)-3-pyridinyl]sulfonylamino]-4-oxobutanoate?

tert-butyl (3S)-3-[[6-methoxy-2-(2-quinolin-4-ylethoxy)-3-pyridinyl]sulfonylamino]-4-oxobutanoate has a molecular weight of 515.59 g/mol, XLogP of 2.84, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[6-methoxy-2-(2-quinolin-4-ylethoxy)-3-pyridinyl]sulfonylamino]-4-oxobutanoate is sourced from PubChem (CID 87969955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).