4-(2,2-dimethylpropoxysulfonylamino)butanoic acid

C9H19NO5S — CID 87178839

IUPAC4-(2,2-dimethylpropoxysulfonylamino)butanoic acid
SMILESCC(C)(C)COS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C9H19NO5S/c1-9(2,3)7-15-16(13,14)10-6-4-5-8(11)12/h10H,4-7H2,1-3H3,(H,11,12)
InChIKeyDJSXEBUSWGKGRM-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.75
Rot. Bonds7

About 4-(2,2-dimethylpropoxysulfonylamino)butanoic acid

4-(2,2-dimethylpropoxysulfonylamino)butanoic acid (PubChem CID 87178839) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-(2,2-dimethylpropoxysulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropoxysulfonylamino)butanoic acid
PubChem CID87178839
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Name4-(2,2-dimethylpropoxysulfonylamino)butanoic acid
SMILESCC(C)(C)COS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C9H19NO5S/c1-9(2,3)7-15-16(13,14)10-6-4-5-8(11)12/h10H,4-7H2,1-3H3,(H,11,12)
InChIKeyDJSXEBUSWGKGRM-UHFFFAOYSA-N
XLogP0.75
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Ethoxycarbonylsulfamoylamino)-2-methylbutanoic acid
CID 114462894
4-(Ethoxycarbonylsulfamoylamino)-3-methylbutanoic acid
CID 114462904
4-(Propylsulfamoylamino)butanoic acid
CID 114805168
4-(Methylsulfamoylamino)butanoic acid
CID 114805169
4-(Tert-butylsulfamoylamino)butanoic acid
CID 114805172
2-Methyl-4-(propylsulfamoylamino)butanoic acid
CID 114806702
4-(Ethylsulfamoylamino)-2-methylbutanoic acid
CID 114806706
3-Methyl-4-(propylsulfamoylamino)butanoic acid
CID 114806729
4-(Ethylsulfamoylamino)-3-methylbutanoic acid
CID 114806733
4-(2-Methylpropylsulfamoylamino)butanoic acid
CID 114814292
4-(2-Methoxyethylsulfamoylamino)butanoic acid
CID 114814293
2-Methyl-4-(2-methylpropylsulfamoylamino)butanoic acid
CID 114814753

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropoxysulfonylamino)butanoic acid?
The IUPAC name of 4-(2,2-dimethylpropoxysulfonylamino)butanoic acid (CID 87178839) is 4-(2,2-dimethylpropoxysulfonylamino)butanoic acid.
What is the SMILES notation for 4-(2,2-dimethylpropoxysulfonylamino)butanoic acid?
The canonical SMILES for 4-(2,2-dimethylpropoxysulfonylamino)butanoic acid is CC(C)(C)COS(=O)(=O)NCCCC(=O)O.
What is the InChIKey of 4-(2,2-dimethylpropoxysulfonylamino)butanoic acid?
The InChIKey is DJSXEBUSWGKGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5S/c1-9(2,3)7-15-16(13,14)10-6-4-5-8(11)12/h10H,4-7H2,1-3H3,(H,11,12).
What are the key properties of 4-(2,2-dimethylpropoxysulfonylamino)butanoic acid?
4-(2,2-dimethylpropoxysulfonylamino)butanoic acid has a molecular weight of 253.32 g/mol, XLogP of 0.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropoxysulfonylamino)butanoic acid is sourced from PubChem (CID 87178839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).