3-(ethylamino)-2-sulfopropanoic acid

C5H11NO5S — CID 21395643

IUPAC3-(ethylamino)-2-sulfopropanoic acid
SMILESCCNCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H11NO5S/c1-2-6-3-4(5(7)8)12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)
InChIKeyDJJHKUDDEOLSNT-UHFFFAOYSA-N
MW197.21 g/mol
LogP-1.06
Rot. Bonds5

About 3-(ethylamino)-2-sulfopropanoic acid

3-(ethylamino)-2-sulfopropanoic acid (PubChem CID 21395643) has the molecular formula C5H11NO5S and a molecular weight of 197.21 g/mol. Its IUPAC name is 3-(ethylamino)-2-sulfopropanoic acid.

Molecular Properties

Compound Name3-(ethylamino)-2-sulfopropanoic acid
PubChem CID21395643
Molecular FormulaC5H11NO5S
Molecular Weight197.21 g/mol
Exact Mass197.04
IUPAC Name3-(ethylamino)-2-sulfopropanoic acid
SMILESCCNCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H11NO5S/c1-2-6-3-4(5(7)8)12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11)
InChIKeyDJJHKUDDEOLSNT-UHFFFAOYSA-N
XLogP-1.06
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-1.06
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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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-2-sulfopropanoic acid?
The IUPAC name of 3-(ethylamino)-2-sulfopropanoic acid (CID 21395643) is 3-(ethylamino)-2-sulfopropanoic acid.
What is the SMILES notation for 3-(ethylamino)-2-sulfopropanoic acid?
The canonical SMILES for 3-(ethylamino)-2-sulfopropanoic acid is CCNCC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-(ethylamino)-2-sulfopropanoic acid?
The InChIKey is DJJHKUDDEOLSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO5S/c1-2-6-3-4(5(7)8)12(9,10)11/h4,6H,2-3H2,1H3,(H,7,8)(H,9,10,11).
What are the key properties of 3-(ethylamino)-2-sulfopropanoic acid?
3-(ethylamino)-2-sulfopropanoic acid has a molecular weight of 197.21 g/mol, XLogP of -1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-2-sulfopropanoic acid is sourced from PubChem (CID 21395643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).