3-amino-4-butoxy-4-oxobutane-1-sulfonic acid

C8H17NO5S — CID 6426990

IUPAC3-amino-4-butoxy-4-oxobutane-1-sulfonic acid
SMILESCCCCOC(=O)C(N)CCS(=O)(=O)O
InChIInChI=1S/C8H17NO5S/c1-2-3-5-14-8(10)7(9)4-6-15(11,12)13/h7H,2-6,9H2,1H3,(H,11,12,13)
InChIKeyMAZZAFZLHJUXJJ-UHFFFAOYSA-N
MW239.29 g/mol
LogP-0.07
Rot. Bonds7

About 3-amino-4-butoxy-4-oxobutane-1-sulfonic acid

3-amino-4-butoxy-4-oxobutane-1-sulfonic acid (PubChem CID 6426990) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-amino-4-butoxy-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-4-butoxy-4-oxobutane-1-sulfonic acid
PubChem CID6426990
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name3-amino-4-butoxy-4-oxobutane-1-sulfonic acid
SMILESCCCCOC(=O)C(N)CCS(=O)(=O)O
InChIInChI=1S/C8H17NO5S/c1-2-3-5-14-8(10)7(9)4-6-15(11,12)13/h7H,2-6,9H2,1H3,(H,11,12,13)
InChIKeyMAZZAFZLHJUXJJ-UHFFFAOYSA-N
XLogP-0.07
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

pentyl 2-amino-4-methylsulfonylbutanoate
CID 61302912
3-amino-4-decoxy-4-oxobutane-1-sulfonate
CID 140645560
butyl (2R)-2-amino-4-sulfanylbutanoate
CID 87067700
butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate
CID 10429890
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
dodecyl 2-aminododecanoate
CID 175586127
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
hexadecyl (2S)-2-aminohexanoate
CID 10808138
butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139951109
butyl 2,7-diaminoheptanoate;hydrochloride
CID 87990912
butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate
CID 87067762

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-butoxy-4-oxobutane-1-sulfonic acid?
The IUPAC name of 3-amino-4-butoxy-4-oxobutane-1-sulfonic acid (CID 6426990) is 3-amino-4-butoxy-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for 3-amino-4-butoxy-4-oxobutane-1-sulfonic acid?
The canonical SMILES for 3-amino-4-butoxy-4-oxobutane-1-sulfonic acid is CCCCOC(=O)C(N)CCS(=O)(=O)O.
What is the InChIKey of 3-amino-4-butoxy-4-oxobutane-1-sulfonic acid?
The InChIKey is MAZZAFZLHJUXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5S/c1-2-3-5-14-8(10)7(9)4-6-15(11,12)13/h7H,2-6,9H2,1H3,(H,11,12,13).
What are the key properties of 3-amino-4-butoxy-4-oxobutane-1-sulfonic acid?
3-amino-4-butoxy-4-oxobutane-1-sulfonic acid has a molecular weight of 239.29 g/mol, XLogP of -0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-butoxy-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 6426990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).