2-ethylhexyl 2-aminopropanoate;methanesulfonic acid

C12H27NO5S — CID 137379032

IUPAC2-ethylhexyl 2-aminopropanoate;methanesulfonic acid
SMILESCCCCC(CC)COC(=O)C(C)N.CS(=O)(=O)O
InChIInChI=1S/C11H23NO2.CH4O3S/c1-4-6-7-10(5-2)8-14-11(13)9(3)12;1-5(2,3)4/h9-10H,4-8,12H2,1-3H3;1H3,(H,2,3,4)
InChIKeyONANBNDBIKLEDP-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.60
Rot. Bonds7

About 2-ethylhexyl 2-aminopropanoate;methanesulfonic acid

2-ethylhexyl 2-aminopropanoate;methanesulfonic acid (PubChem CID 137379032) has the molecular formula C12H27NO5S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-ethylhexyl 2-aminopropanoate;methanesulfonic acid.

Molecular Properties

Compound Name2-ethylhexyl 2-aminopropanoate;methanesulfonic acid
PubChem CID137379032
Molecular FormulaC12H27NO5S
Molecular Weight297.42 g/mol
Exact Mass297.16
IUPAC Name2-ethylhexyl 2-aminopropanoate;methanesulfonic acid
SMILESCCCCC(CC)COC(=O)C(C)N.CS(=O)(=O)O
InChIInChI=1S/C11H23NO2.CH4O3S/c1-4-6-7-10(5-2)8-14-11(13)9(3)12;1-5(2,3)4/h9-10H,4-8,12H2,1-3H3;1H3,(H,2,3,4)
InChIKeyONANBNDBIKLEDP-UHFFFAOYSA-N
XLogP1.60
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl 2-aminopropanoate;methanesulfonic 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

2-ethylhexyl (2S)-2-amino-3-methylbutanoate
CID 61302679
2-ethylhexyl 2-aminohexanoate
CID 61303871
2-ethylhexyl (2S)-2-aminohexanoate
CID 107145199
2-ethylhexyl 2-methylbutanoate
CID 3023949
2-ethylhexyl 2-amino-3-hydroxybutanoate
CID 61302291
2-ethylhexyl 2-(methylamino)propanoate
CID 62638367
2-ethylhexyl 2-aminoacetate;sulfuric acid
CID 174848868
2-ethylhexyl 1-aminoethanesulfonate
CID 174411439
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
3-(2-ethylhexoxymethyl)heptane;sulfuric acid
CID 158892340
calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
CID 173045641
2-ethylhexyl 4-ethyl-2-(2-ethylhexyl)octanoate
CID 91272918

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-aminopropanoate;methanesulfonic acid?
The IUPAC name of 2-ethylhexyl 2-aminopropanoate;methanesulfonic acid (CID 137379032) is 2-ethylhexyl 2-aminopropanoate;methanesulfonic acid.
What is the SMILES notation for 2-ethylhexyl 2-aminopropanoate;methanesulfonic acid?
The canonical SMILES for 2-ethylhexyl 2-aminopropanoate;methanesulfonic acid is CCCCC(CC)COC(=O)C(C)N.CS(=O)(=O)O.
What is the InChIKey of 2-ethylhexyl 2-aminopropanoate;methanesulfonic acid?
The InChIKey is ONANBNDBIKLEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2.CH4O3S/c1-4-6-7-10(5-2)8-14-11(13)9(3)12;1-5(2,3)4/h9-10H,4-8,12H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of 2-ethylhexyl 2-aminopropanoate;methanesulfonic acid?
2-ethylhexyl 2-aminopropanoate;methanesulfonic acid has a molecular weight of 297.42 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-aminopropanoate;methanesulfonic acid is sourced from PubChem (CID 137379032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).