4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid

C9H19NO5S — CID 79593674

IUPAC4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid
SMILESCC(C)OCCS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C9H19NO5S/c1-8(2)15-6-7-16(13,14)10-5-3-4-9(11)12/h8,10H,3-7H2,1-2H3,(H,11,12)
InChIKeyVUELAXDRWOFQKD-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.20
Rot. Bonds9

About 4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid

4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid (PubChem CID 79593674) has the molecular formula C9H19NO5S and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid
PubChem CID79593674
Molecular FormulaC9H19NO5S
Molecular Weight253.32 g/mol
Exact Mass253.10
IUPAC Name4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid
SMILESCC(C)OCCS(=O)(=O)NCCCC(=O)O
InChIInChI=1S/C9H19NO5S/c1-8(2)15-6-7-16(13,14)10-5-3-4-9(11)12/h8,10H,3-7H2,1-2H3,(H,11,12)
InChIKeyVUELAXDRWOFQKD-UHFFFAOYSA-N
XLogP0.20
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.20
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

5-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid
CID 79594453
4-(2-propan-2-yloxyethylsulfonylamino)butanethioamide
CID 79593867
2-methyl-5-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid
CID 104683008
N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)butanimidamide
CID 79593807
7-(2-methoxyethylsulfonylamino)heptanoic acid
CID 55010122
N-(5-chloropentyl)-2-propan-2-yloxyethanesulfonamide
CID 107322763
4-(3-methoxypropylsulfamoyl)butanoic acid
CID 28513471
2-hydroxy-2-methyl-3-(2-propan-2-yloxyethylsulfonylamino)propanoic acid
CID 79594626
N-(3-aminobutyl)-2-propan-2-yloxyethanesulfonamide
CID 79593799
4-[2-[methyl(propan-2-yl)amino]ethylsulfamoyl]butanoic acid
CID 55097859
3-(2-propan-2-yloxyethylsulfonylamino)propanimidamide
CID 79601046
N-[(2S)-2-hydroxypropyl]-2-propan-2-yloxyethanesulfonamide
CID 83029580

Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid?
The IUPAC name of 4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid (CID 79593674) is 4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid.
What is the SMILES notation for 4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid?
The canonical SMILES for 4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid is CC(C)OCCS(=O)(=O)NCCCC(=O)O.
What is the InChIKey of 4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid?
The InChIKey is VUELAXDRWOFQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5S/c1-8(2)15-6-7-16(13,14)10-5-3-4-9(11)12/h8,10H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid?
4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid has a molecular weight of 253.32 g/mol, XLogP of 0.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid is sourced from PubChem (CID 79593674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).