2-[[5-[[2,4-dimethyl-4-(methylamino)pentan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]ethanesulfinic acid;ethane

C21H45N3O4S — CID 145146882

About 2-[[5-[[2,4-dimethyl-4-(methylamino)pentan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]ethanesulfinic acid;ethane

2-[[5-[[2,4-dimethyl-4-(methylamino)pentan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]ethanesulfinic acid;ethane (PubChem CID 145146882) has the molecular formula C21H45N3O4S and a molecular weight of 435.68 g/mol. Its IUPAC name is 2-[[5-[[2,4-dimethyl-4-(methylamino)pentan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]ethanesulfinic acid;ethane.

Molecular Properties

• Compound Name: 2-[[5-[[2,4-dimethyl-4-(methylamino)pentan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]ethanesulfinic acid;ethane
• PubChem CID: 145146882
• Molecular Formula: C21H45N3O4S
• Molecular Weight: 435.68 g/mol
• Exact Mass: 435.31
• IUPAC Name: 2-[[5-[[2,4-dimethyl-4-(methylamino)pentan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]ethanesulfinic acid;ethane
• SMILES: CC.CNC(C)(C)CC(C)(C)NC(=O)C(C)(C)CC(C)(C)C(=O)NCCS(=O)O
• InChI: InChI=1S/C19H39N3O4S.C2H6/c1-16(2,14(23)21-10-11-27(25)26)12-17(3,4)15(24)22-19(7,8)13-18(5,6)20-9;1-2/h20H,10-13H2,1-9H3,(H,21,23)(H,22,24)(H,25,26);1-2H3
• InChIKey: GGIGKHDQCVACOZ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.68
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2,4-dimethyl-4-(methylamino)pentan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]ethanesulfinic acid;ethane?

The IUPAC name of 2-[[5-[[2,4-dimethyl-4-(methylamino)pentan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]ethanesulfinic acid;ethane (CID 145146882) is 2-[[5-[[2,4-dimethyl-4-(methylamino)pentan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]ethanesulfinic acid;ethane.

What is the SMILES notation for 2-[[5-[[2,4-dimethyl-4-(methylamino)pentan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]ethanesulfinic acid;ethane?

The canonical SMILES for 2-[[5-[[2,4-dimethyl-4-(methylamino)pentan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]ethanesulfinic acid;ethane is CC.CNC(C)(C)CC(C)(C)NC(=O)C(C)(C)CC(C)(C)C(=O)NCCS(=O)O.

What is the InChIKey of 2-[[5-[[2,4-dimethyl-4-(methylamino)pentan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]ethanesulfinic acid;ethane?

The InChIKey is GGIGKHDQCVACOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N3O4S.C2H6/c1-16(2,14(23)21-10-11-27(25)26)12-17(3,4)15(24)22-19(7,8)13-18(5,6)20-9;1-2/h20H,10-13H2,1-9H3,(H,21,23)(H,22,24)(H,25,26);1-2H3.

What are the key properties of 2-[[5-[[2,4-dimethyl-4-(methylamino)pentan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]ethanesulfinic acid;ethane?

2-[[5-[[2,4-dimethyl-4-(methylamino)pentan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]ethanesulfinic acid;ethane has a molecular weight of 435.68 g/mol, XLogP of 3.08, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[[2,4-dimethyl-4-(methylamino)pentan-2-yl]amino]-2,2,4,4-tetramethyl-5-oxopentanoyl]amino]ethanesulfinic acid;ethane is sourced from PubChem (CID 145146882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).