4-(octadecylamino)-4-oxobutane-2-sulfonic acid

C22H45NO4S — CID 175305712

IUPAC4-(octadecylamino)-4-oxobutane-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CC(C)S(=O)(=O)O
InChIInChI=1S/C22H45NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22(24)20-21(2)28(25,26)27/h21H,3-20H2,1-2H3,(H,23,24)(H,25,26,27)
InChIKeyJDBQQMAOVIKSKU-UHFFFAOYSA-N
MW419.67 g/mol
LogP6.03
Rot. Bonds20

About 4-(octadecylamino)-4-oxobutane-2-sulfonic acid

4-(octadecylamino)-4-oxobutane-2-sulfonic acid (PubChem CID 175305712) has the molecular formula C22H45NO4S and a molecular weight of 419.67 g/mol. Its IUPAC name is 4-(octadecylamino)-4-oxobutane-2-sulfonic acid.

Molecular Properties

Compound Name4-(octadecylamino)-4-oxobutane-2-sulfonic acid
PubChem CID175305712
Molecular FormulaC22H45NO4S
Molecular Weight419.67 g/mol
Exact Mass419.31
IUPAC Name4-(octadecylamino)-4-oxobutane-2-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CC(C)S(=O)(=O)O
InChIInChI=1S/C22H45NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22(24)20-21(2)28(25,26)27/h21H,3-20H2,1-2H3,(H,23,24)(H,25,26,27)
InChIKeyJDBQQMAOVIKSKU-UHFFFAOYSA-N
XLogP6.03
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.67
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(octadecylamino)-4-oxobutane-2-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid
CID 154356548
(2R)-4-(octadecylamino)-4-oxo-2-sulfobutanoic acid
CID 76971667
4-(dodecylamino)-1-(1-hydroxyethylamino)-1,4-dioxobutane-2-sulfonic acid
CID 87478892
1-octadecoxy-4-(octadecylamino)-1,4-dioxobutane-2-sulfonic acid
CID 162507978
(2S)-2-amino-4-(octylamino)-4-oxobutanoic acid
CID 167206588
CID 158700486
CID 158700486
ethane;3-methyl-N-nonylbutanamide;prop-1-ene
CID 170638874
3-methyl-N-[6-(3-methylbutanoylamino)hexyl]butanamide
CID 3609868
N-decyl-4-methylpentanamide;N-dodecyl-4-methylpentanamide;N-icosyl-4-methylpentanamide;4-methyl-N-nonylpentanamide;4-methyl-N-octadecylpentanamide;4-methyl-N-pentadecylpentanamide;4-methyl-N-tetradecylpentanamide;4-methyl-N-tridecylpentanamide;4-methyl-N-undecylpentanamide
CID 159335850
N-hexyl-7-methyl-6-oxooctanamide
CID 145408132
4-dodecoxy-4-oxobutane-2-sulfonic acid
CID 89364085
CID 170845356
CID 170845356

Frequently Asked Questions

What is the IUPAC name of 4-(octadecylamino)-4-oxobutane-2-sulfonic acid?
The IUPAC name of 4-(octadecylamino)-4-oxobutane-2-sulfonic acid (CID 175305712) is 4-(octadecylamino)-4-oxobutane-2-sulfonic acid.
What is the SMILES notation for 4-(octadecylamino)-4-oxobutane-2-sulfonic acid?
The canonical SMILES for 4-(octadecylamino)-4-oxobutane-2-sulfonic acid is CCCCCCCCCCCCCCCCCCNC(=O)CC(C)S(=O)(=O)O.
What is the InChIKey of 4-(octadecylamino)-4-oxobutane-2-sulfonic acid?
The InChIKey is JDBQQMAOVIKSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-22(24)20-21(2)28(25,26)27/h21H,3-20H2,1-2H3,(H,23,24)(H,25,26,27).
What are the key properties of 4-(octadecylamino)-4-oxobutane-2-sulfonic acid?
4-(octadecylamino)-4-oxobutane-2-sulfonic acid has a molecular weight of 419.67 g/mol, XLogP of 6.03, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(octadecylamino)-4-oxobutane-2-sulfonic acid is sourced from PubChem (CID 175305712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).