3-amino-4-decoxy-4-oxobutane-1-sulfonate

C14H28NO5S- — CID 140645560

IUPAC3-amino-4-decoxy-4-oxobutane-1-sulfonate
SMILESCCCCCCCCCCOC(=O)C(N)CCS(=O)(=O)[O-]
InChIInChI=1S/C14H29NO5S/c1-2-3-4-5-6-7-8-9-11-20-14(16)13(15)10-12-21(17,18)19/h13H,2-12,15H2,1H3,(H,17,18,19)/p-1
InChIKeyDOTBYGFUILEDRU-UHFFFAOYSA-M
MW322.45 g/mol
LogP1.93
Rot. Bonds13

About 3-amino-4-decoxy-4-oxobutane-1-sulfonate

3-amino-4-decoxy-4-oxobutane-1-sulfonate (PubChem CID 140645560) has the molecular formula C14H28NO5S- and a molecular weight of 322.45 g/mol. Its IUPAC name is 3-amino-4-decoxy-4-oxobutane-1-sulfonate.

Molecular Properties

Compound Name3-amino-4-decoxy-4-oxobutane-1-sulfonate
PubChem CID140645560
Molecular FormulaC14H28NO5S-
Molecular Weight322.45 g/mol
Exact Mass322.17
IUPAC Name3-amino-4-decoxy-4-oxobutane-1-sulfonate
SMILESCCCCCCCCCCOC(=O)C(N)CCS(=O)(=O)[O-]
InChIInChI=1S/C14H29NO5S/c1-2-3-4-5-6-7-8-9-11-20-14(16)13(15)10-12-21(17,18)19/h13H,2-12,15H2,1H3,(H,17,18,19)/p-1
InChIKeyDOTBYGFUILEDRU-UHFFFAOYSA-M
XLogP1.93
TPSA109.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
heptyl (2R)-2-aminopentanoate
CID 107565724
hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl 2-aminopentanoate
CID 61302463
dodecyl 2-aminododecanoate
CID 175586127
3-amino-4-butoxy-4-oxobutane-1-sulfonic acid
CID 6426990
dioctadecyl 2-aminopentanedioate
CID 10078023
ditetradecyl 2-aminopentanedioate
CID 14459260
hexyl 2-amino-4-methoxybutanoate
CID 62478651
dihexyl (2R)-2-aminopentanedioate
CID 87498981
sodium 4-amino-5-oxo-5-tetradecoxypentanoate
CID 23707988
decyl 2-aminobutanoate
CID 5124907

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-decoxy-4-oxobutane-1-sulfonate?
The IUPAC name of 3-amino-4-decoxy-4-oxobutane-1-sulfonate (CID 140645560) is 3-amino-4-decoxy-4-oxobutane-1-sulfonate.
What is the SMILES notation for 3-amino-4-decoxy-4-oxobutane-1-sulfonate?
The canonical SMILES for 3-amino-4-decoxy-4-oxobutane-1-sulfonate is CCCCCCCCCCOC(=O)C(N)CCS(=O)(=O)[O-].
What is the InChIKey of 3-amino-4-decoxy-4-oxobutane-1-sulfonate?
The InChIKey is DOTBYGFUILEDRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H29NO5S/c1-2-3-4-5-6-7-8-9-11-20-14(16)13(15)10-12-21(17,18)19/h13H,2-12,15H2,1H3,(H,17,18,19)/p-1.
What are the key properties of 3-amino-4-decoxy-4-oxobutane-1-sulfonate?
3-amino-4-decoxy-4-oxobutane-1-sulfonate has a molecular weight of 322.45 g/mol, XLogP of 1.93, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-decoxy-4-oxobutane-1-sulfonate is sourced from PubChem (CID 140645560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).