(3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid

C25H28N4O7S — CID 87952745

About (3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid

(3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid (PubChem CID 87952745) has the molecular formula C25H28N4O7S and a molecular weight of 528.59 g/mol. Its IUPAC name is (3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
• PubChem CID: 87952745
• Molecular Formula: C25H28N4O7S
• Molecular Weight: 528.59 g/mol
• Exact Mass: 528.17
• IUPAC Name: (3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid
• SMILES: CN(C)CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C=O)CC(=O)O)c(OCCc2cccc3ncccc23)c1
• InChI: InChI=1S/C25H28N4O7S/c1-29(2)15-24(31)27-18-8-9-23(37(34,35)28-19(16-30)14-25(32)33)22(13-18)36-12-10-17-5-3-7-21-20(17)6-4-11-26-21/h3-9,11,13,16,19,28H,10,12,14-15H2,1-2H3,(H,27,31)(H,32,33)/t19-/m0/s1
• InChIKey: FOBZPCNPODXPTF-IBGZPJMESA-N
• XLogP: 1.68
• TPSA: 155.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.59
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid (CID 87952745) is (3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid is CN(C)CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C=O)CC(=O)O)c(OCCc2cccc3ncccc23)c1.

What is the InChIKey of (3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid?

The InChIKey is FOBZPCNPODXPTF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28N4O7S/c1-29(2)15-24(31)27-18-8-9-23(37(34,35)28-19(16-30)14-25(32)33)22(13-18)36-12-10-17-5-3-7-21-20(17)6-4-11-26-21/h3-9,11,13,16,19,28H,10,12,14-15H2,1-2H3,(H,27,31)(H,32,33)/t19-/m0/s1.

What are the key properties of (3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid?

(3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid has a molecular weight of 528.59 g/mol, XLogP of 1.68, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-[[2-(dimethylamino)acetyl]amino]-2-(2-quinolin-5-ylethoxy)phenyl]sulfonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 87952745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).