2-(12-methyltridecanoylamino)ethanesulfonic acid

C16H33NO4S — CID 87792920

IUPAC2-(12-methyltridecanoylamino)ethanesulfonic acid
SMILESCC(C)CCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C16H33NO4S/c1-15(2)11-9-7-5-3-4-6-8-10-12-16(18)17-13-14-22(19,20)21/h15H,3-14H2,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyHXMDVXRAIWRUOP-UHFFFAOYSA-N
MW335.51 g/mol
LogP3.55
Rot. Bonds14

About 2-(12-methyltridecanoylamino)ethanesulfonic acid

2-(12-methyltridecanoylamino)ethanesulfonic acid (PubChem CID 87792920) has the molecular formula C16H33NO4S and a molecular weight of 335.51 g/mol. Its IUPAC name is 2-(12-methyltridecanoylamino)ethanesulfonic acid.

Molecular Properties

Compound Name2-(12-methyltridecanoylamino)ethanesulfonic acid
PubChem CID87792920
Molecular FormulaC16H33NO4S
Molecular Weight335.51 g/mol
Exact Mass335.21
IUPAC Name2-(12-methyltridecanoylamino)ethanesulfonic acid
SMILESCC(C)CCCCCCCCCCC(=O)NCCS(=O)(=O)O
InChIInChI=1S/C16H33NO4S/c1-15(2)11-9-7-5-3-4-6-8-10-12-16(18)17-13-14-22(19,20)21/h15H,3-14H2,1-2H3,(H,17,18)(H,19,20,21)
InChIKeyHXMDVXRAIWRUOP-UHFFFAOYSA-N
XLogP3.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 53.55
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'}

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Related Compounds

4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
N-hexyl-6-methylheptanamide
CID 141197249
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
12-(5-methylhexylamino)-12-oxododecanethioic S-acid
CID 156820065
3-(7-methyloctanoylamino)propanoic acid
CID 115729984
N-(2-aminoethyl)-7-methyloctanamide
CID 145373236
N-butyl-7-methyloctanamide
CID 154028337
5-chloro-N-(5-methylhexyl)pentanamide
CID 115325090
N-(5-methylhexyl)-5-(propan-2-ylamino)pentanamide
CID 130327808
N,N'-bis(3-methylbutyl)hexanediamide
CID 5045138
16-[[4-(methylamino)-4-oxobutyl]amino]-16-oxohexadecane-1-sulfonic acid
CID 138712454
2-(tetracos-15-enoylamino)ethanesulfonic acid
CID 53394525

Frequently Asked Questions

What is the IUPAC name of 2-(12-methyltridecanoylamino)ethanesulfonic acid?
The IUPAC name of 2-(12-methyltridecanoylamino)ethanesulfonic acid (CID 87792920) is 2-(12-methyltridecanoylamino)ethanesulfonic acid.
What is the SMILES notation for 2-(12-methyltridecanoylamino)ethanesulfonic acid?
The canonical SMILES for 2-(12-methyltridecanoylamino)ethanesulfonic acid is CC(C)CCCCCCCCCCC(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-(12-methyltridecanoylamino)ethanesulfonic acid?
The InChIKey is HXMDVXRAIWRUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO4S/c1-15(2)11-9-7-5-3-4-6-8-10-12-16(18)17-13-14-22(19,20)21/h15H,3-14H2,1-2H3,(H,17,18)(H,19,20,21).
What are the key properties of 2-(12-methyltridecanoylamino)ethanesulfonic acid?
2-(12-methyltridecanoylamino)ethanesulfonic acid has a molecular weight of 335.51 g/mol, XLogP of 3.55, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-methyltridecanoylamino)ethanesulfonic acid is sourced from PubChem (CID 87792920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).