tert-butyl-[(1R)-2-[(6-carboxy-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-methylsulfanium

C28H36N3O7S+ — CID 163984988

About tert-butyl-[(1R)-2-[(6-carboxy-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-methylsulfanium

tert-butyl-[(1R)-2-[(6-carboxy-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-methylsulfanium (PubChem CID 163984988) has the molecular formula C28H36N3O7S+ and a molecular weight of 558.68 g/mol. Its IUPAC name is tert-butyl-[(1R)-2-[(6-carboxy-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-methylsulfanium.

Molecular Properties

• Compound Name: tert-butyl-[(1R)-2-[(6-carboxy-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-methylsulfanium
• PubChem CID: 163984988
• Molecular Formula: C28H36N3O7S+
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.23
• IUPAC Name: tert-butyl-[(1R)-2-[(6-carboxy-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-methylsulfanium
• SMILES: C[S+](O[C@@H](CN(Cc1ccc(C(=O)O)nc1)C(=O)OC(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12)C(C)(C)C
• InChI: InChI=1S/C28H35N3O7S/c1-27(2,3)37-26(36)31(15-17-8-11-20(25(34)35)29-14-17)16-22(38-39(7)28(4,5)6)18-9-12-21(32)24-19(18)10-13-23(33)30-24/h8-14,22H,15-16H2,1-7H3,(H2-,30,32,33,34,35)/p+1/t22-,39?/m0/s1
• InChIKey: TVMQGPGRGDJNOV-ORLSSACPSA-O
• XLogP: 4.78
• TPSA: 142.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-2-[(6-carboxy-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-methylsulfanium?

The IUPAC name of tert-butyl-[(1R)-2-[(6-carboxy-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-methylsulfanium (CID 163984988) is tert-butyl-[(1R)-2-[(6-carboxy-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-methylsulfanium.

What is the SMILES notation for tert-butyl-[(1R)-2-[(6-carboxy-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-methylsulfanium?

The canonical SMILES for tert-butyl-[(1R)-2-[(6-carboxy-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-methylsulfanium is C[S+](O[C@@H](CN(Cc1ccc(C(=O)O)nc1)C(=O)OC(C)(C)C)c1ccc(O)c2[nH]c(=O)ccc12)C(C)(C)C.

What is the InChIKey of tert-butyl-[(1R)-2-[(6-carboxy-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-methylsulfanium?

The InChIKey is TVMQGPGRGDJNOV-ORLSSACPSA-O. The full InChI is InChI=1S/C28H35N3O7S/c1-27(2,3)37-26(36)31(15-17-8-11-20(25(34)35)29-14-17)16-22(38-39(7)28(4,5)6)18-9-12-21(32)24-19(18)10-13-23(33)30-24/h8-14,22H,15-16H2,1-7H3,(H2-,30,32,33,34,35)/p+1/t22-,39?/m0/s1.

What are the key properties of tert-butyl-[(1R)-2-[(6-carboxy-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-methylsulfanium?

tert-butyl-[(1R)-2-[(6-carboxy-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-methylsulfanium has a molecular weight of 558.68 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1R)-2-[(6-carboxy-3-pyridinyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethoxy]-methylsulfanium is sourced from PubChem (CID 163984988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).