1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid

C16H34N2O4S — CID 154356548

IUPAC1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid
SMILESCCCCCCCCCCCCNC(=O)CCC(N)S(=O)(=O)O
InChIInChI=1S/C16H34N2O4S/c1-2-3-4-5-6-7-8-9-10-11-14-18-16(19)13-12-15(17)23(20,21)22/h15H,2-14,17H2,1H3,(H,18,19)(H,20,21,22)
InChIKeyJUIQARZXECIWRT-UHFFFAOYSA-N
MW350.53 g/mol
LogP2.98
Rot. Bonds15

About 1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid

1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid (PubChem CID 154356548) has the molecular formula C16H34N2O4S and a molecular weight of 350.53 g/mol. Its IUPAC name is 1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid
PubChem CID154356548
Molecular FormulaC16H34N2O4S
Molecular Weight350.53 g/mol
Exact Mass350.22
IUPAC Name1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid
SMILESCCCCCCCCCCCCNC(=O)CCC(N)S(=O)(=O)O
InChIInChI=1S/C16H34N2O4S/c1-2-3-4-5-6-7-8-9-10-11-14-18-16(19)13-12-15(17)23(20,21)22/h15H,2-14,17H2,1H3,(H,18,19)(H,20,21,22)
InChIKeyJUIQARZXECIWRT-UHFFFAOYSA-N
XLogP2.98
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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
1-aminooctadecane-1-sulfonic acid
CID 87917836
N-hexyl-6-methylheptanamide
CID 141197249
4-(octadecylamino)-4-oxobutane-2-sulfonic acid
CID 175305712
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
4-methyl-N-tridecylhexanamide
CID 89162842
N-hexyl-N'-(7-methyldecyl)pentanediamide
CID 167061111
7-hydroxy-N-octadecyloctadecanamide
CID 57160535
N-tetradecyloctanamide
CID 151737522
N-[6-(tricosanoylamino)hexyl]tricosanamide
CID 102117558
N-nonyltridecanamide
CID 154228217

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid?
The IUPAC name of 1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid (CID 154356548) is 1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid.
What is the SMILES notation for 1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid?
The canonical SMILES for 1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid is CCCCCCCCCCCCNC(=O)CCC(N)S(=O)(=O)O.
What is the InChIKey of 1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid?
The InChIKey is JUIQARZXECIWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O4S/c1-2-3-4-5-6-7-8-9-10-11-14-18-16(19)13-12-15(17)23(20,21)22/h15H,2-14,17H2,1H3,(H,18,19)(H,20,21,22).
What are the key properties of 1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid?
1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid has a molecular weight of 350.53 g/mol, XLogP of 2.98, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 154356548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).