2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride

C25H33FN4O10S — CID 162246746

About 2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride

2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride (PubChem CID 162246746) has the molecular formula C25H33FN4O10S and a molecular weight of 600.62 g/mol. Its IUPAC name is 2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride.

Molecular Properties

• Compound Name: 2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride
• PubChem CID: 162246746
• Molecular Formula: C25H33FN4O10S
• Molecular Weight: 600.62 g/mol
• Exact Mass: 600.19
• IUPAC Name: 2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride
• SMILES: C.F.NC(CC(=O)O)C(=O)O.[C-]#[N+]c1cc(-c2nc(C)c(C(=O)NC(CC(=O)O)C(=O)O)s2)ccc1OCC(C)C
• InChI: InChI=1S/C20H21N3O6S.C4H7NO4.CH4.FH/c1-10(2)9-29-15-6-5-12(7-13(15)21-4)19-22-11(3)17(30-19)18(26)23-14(20(27)28)8-16(24)25;5-2(4(8)9)1-3(6)7;;/h5-7,10,14H,8-9H2,1-3H3,(H,23,26)(H,24,25)(H,27,28);2H,1,5H2,(H,6,7)(H,8,9);1H4;1H
• InChIKey: ZXLAYOWDIQAIBG-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 230.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.62
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride?

The IUPAC name of 2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride (CID 162246746) is 2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride.

What is the SMILES notation for 2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride?

The canonical SMILES for 2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride is C.F.NC(CC(=O)O)C(=O)O.[C-]#[N+]c1cc(-c2nc(C)c(C(=O)NC(CC(=O)O)C(=O)O)s2)ccc1OCC(C)C.

What is the InChIKey of 2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride?

The InChIKey is ZXLAYOWDIQAIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6S.C4H7NO4.CH4.FH/c1-10(2)9-29-15-6-5-12(7-13(15)21-4)19-22-11(3)17(30-19)18(26)23-14(20(27)28)8-16(24)25;5-2(4(8)9)1-3(6)7;;/h5-7,10,14H,8-9H2,1-3H3,(H,23,26)(H,24,25)(H,27,28);2H,1,5H2,(H,6,7)(H,8,9);1H4;1H.

What are the key properties of 2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride?

2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride has a molecular weight of 600.62 g/mol, XLogP of 3.02, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminobutanedioic acid;2-[[2-[3-isocyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carbonyl]amino]butanedioic acid;methane;hydrofluoride is sourced from PubChem (CID 162246746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).