3-(2-ethylhexanoylamino)-3-sulfopropanoic acid

C11H21NO6S — CID 57309841

IUPAC3-(2-ethylhexanoylamino)-3-sulfopropanoic acid
SMILESCCCCC(CC)C(=O)NC(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C11H21NO6S/c1-3-5-6-8(4-2)11(15)12-9(7-10(13)14)19(16,17)18/h8-9H,3-7H2,1-2H3,(H,12,15)(H,13,14)(H,16,17,18)
InChIKeyZMMAVJYLQWCWNH-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.01
Rot. Bonds9

About 3-(2-ethylhexanoylamino)-3-sulfopropanoic acid

3-(2-ethylhexanoylamino)-3-sulfopropanoic acid (PubChem CID 57309841) has the molecular formula C11H21NO6S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3-(2-ethylhexanoylamino)-3-sulfopropanoic acid.

Molecular Properties

Compound Name3-(2-ethylhexanoylamino)-3-sulfopropanoic acid
PubChem CID57309841
Molecular FormulaC11H21NO6S
Molecular Weight295.36 g/mol
Exact Mass295.11
IUPAC Name3-(2-ethylhexanoylamino)-3-sulfopropanoic acid
SMILESCCCCC(CC)C(=O)NC(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C11H21NO6S/c1-3-5-6-8(4-2)11(15)12-9(7-10(13)14)19(16,17)18/h8-9H,3-7H2,1-2H3,(H,12,15)(H,13,14)(H,16,17,18)
InChIKeyZMMAVJYLQWCWNH-UHFFFAOYSA-N
XLogP1.01
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethylhexanoylamino)hexanoic acid
CID 43469873
N-[(2S)-1-aminopropan-2-yl]-2-ethylhexanamide
CID 120504739
N-(1-amino-1-sulfanylidenepentan-3-yl)-2-ethylhexanamide
CID 62651275
2-ethyl-N-pentylhexanamide
CID 5123867
N-(3,3-dimethylbutan-2-yl)-2-ethylhexanamide
CID 58709489
2-ethyl-N-[2-(2-ethylhexanoylamino)ethyl]hexanamide
CID 4675082
N-(1-amino-1-hydroxyiminopentan-3-yl)-2-ethylhexanamide
CID 76947816
6-(2-ethylhexanoylamino)-2-methylheptanoic acid
CID 65285585
2-(2-ethylhexanoylamino)-3-methoxypropanoic acid
CID 81076563
(2R)-2-(2-ethylhexanoylamino)-4-methylpentanoic acid
CID 78975573
(2S)-2-ethylhexanehydrazide
CID 40549650
N-butan-2-yl-2-propylhexanamide
CID 173163059

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexanoylamino)-3-sulfopropanoic acid?
The IUPAC name of 3-(2-ethylhexanoylamino)-3-sulfopropanoic acid (CID 57309841) is 3-(2-ethylhexanoylamino)-3-sulfopropanoic acid.
What is the SMILES notation for 3-(2-ethylhexanoylamino)-3-sulfopropanoic acid?
The canonical SMILES for 3-(2-ethylhexanoylamino)-3-sulfopropanoic acid is CCCCC(CC)C(=O)NC(CC(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-(2-ethylhexanoylamino)-3-sulfopropanoic acid?
The InChIKey is ZMMAVJYLQWCWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S/c1-3-5-6-8(4-2)11(15)12-9(7-10(13)14)19(16,17)18/h8-9H,3-7H2,1-2H3,(H,12,15)(H,13,14)(H,16,17,18).
What are the key properties of 3-(2-ethylhexanoylamino)-3-sulfopropanoic acid?
3-(2-ethylhexanoylamino)-3-sulfopropanoic acid has a molecular weight of 295.36 g/mol, XLogP of 1.01, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexanoylamino)-3-sulfopropanoic acid is sourced from PubChem (CID 57309841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).