[(3S)-4-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium

C27H43N2O4SSi+ — CID 11006784

About [(3S)-4-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium

[(3S)-4-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium (PubChem CID 11006784) has the molecular formula C27H43N2O4SSi+ and a molecular weight of 519.80 g/mol. Its IUPAC name is [(3S)-4-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium.

Molecular Properties

• Compound Name: [(3S)-4-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium
• PubChem CID: 11006784
• Molecular Formula: C27H43N2O4SSi+
• Molecular Weight: 519.80 g/mol
• Exact Mass: 519.27
• IUPAC Name: [(3S)-4-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium
• SMILES: C[S+](C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc2ccc(O[Si](C)(C)C(C)(C)C)cc12
• InChI: InChI=1S/C27H42N2O4SSi/c1-26(2,3)32-25(31)29-23(16-17-34(7)8)24(30)28-22-13-11-12-19-14-15-20(18-21(19)22)33-35(9,10)27(4,5)6/h11-15,18,23H,16-17H2,1-10H3,(H-,28,29,30,31)/p+1/t23-/m0/s1
• InChIKey: KLUBDKMOBWHLDS-QHCPKHFHSA-O
• XLogP: 6.32
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.80
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium?

The IUPAC name of [(3S)-4-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium (CID 11006784) is [(3S)-4-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium.

What is the SMILES notation for [(3S)-4-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium?

The canonical SMILES for [(3S)-4-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium is C[S+](C)CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cccc2ccc(O[Si](C)(C)C(C)(C)C)cc12.

What is the InChIKey of [(3S)-4-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium?

The InChIKey is KLUBDKMOBWHLDS-QHCPKHFHSA-O. The full InChI is InChI=1S/C27H42N2O4SSi/c1-26(2,3)32-25(31)29-23(16-17-34(7)8)24(30)28-22-13-11-12-19-14-15-20(18-21(19)22)33-35(9,10)27(4,5)6/h11-15,18,23H,16-17H2,1-10H3,(H-,28,29,30,31)/p+1/t23-/m0/s1.

What are the key properties of [(3S)-4-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium?

[(3S)-4-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium has a molecular weight of 519.80 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-[[7-[tert-butyl(dimethyl)silyl]oxynaphthalen-1-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutyl]-dimethylsulfanium is sourced from PubChem (CID 11006784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).