tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate

C21H34N2O5S3 — CID 14430229

About tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate

tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate (PubChem CID 14430229) has the molecular formula C21H34N2O5S3 and a molecular weight of 490.71 g/mol. Its IUPAC name is tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate
• PubChem CID: 14430229
• Molecular Formula: C21H34N2O5S3
• Molecular Weight: 490.71 g/mol
• Exact Mass: 490.16
• IUPAC Name: tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate
• SMILES: CSC(=N[C@@H](CC(=O)OC(C)(C)C)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C)SC
• InChI: InChI=1S/C21H34N2O5S3/c1-19(2,3)28-16(24)11-14(22-18(29-6)30-7)17(25)23-15-10-13-8-9-21(15,20(13,4)5)12-31(23,26)27/h13-15H,8-12H2,1-7H3/t13?,14-,15?,21?/m0/s1
• InChIKey: ZRDHJKIWLKZRJX-WYIKUNGISA-N
• XLogP: 3.54
• TPSA: 93.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.71
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate (CID 14430229) is tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate is CSC(=N[C@@H](CC(=O)OC(C)(C)C)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C)SC.

What is the InChIKey of tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate?

The InChIKey is ZRDHJKIWLKZRJX-WYIKUNGISA-N. The full InChI is InChI=1S/C21H34N2O5S3/c1-19(2,3)28-16(24)11-14(22-18(29-6)30-7)17(25)23-15-10-13-8-9-21(15,20(13,4)5)12-31(23,26)27/h13-15H,8-12H2,1-7H3/t13?,14-,15?,21?/m0/s1.

What are the key properties of tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate?

tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate has a molecular weight of 490.71 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[bis(methylsulfanyl)methylideneamino]-4-(10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-oxobutanoate is sourced from PubChem (CID 14430229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).