3-(2-aminopropanoylamino)-3,3-dideuteriopropane-1-sulfonic acid

C6H14N2O4S — CID 175355008

IUPAC3-(2-aminopropanoylamino)-3,3-dideuteriopropane-1-sulfonic acid
SMILES[2H]C([2H])(CCS(=O)(=O)O)NC(=O)C(C)N
InChIInChI=1S/C6H14N2O4S/c1-5(7)6(9)8-3-2-4-13(10,11)12/h5H,2-4,7H2,1H3,(H,8,9)(H,10,11,12)/i3D2
InChIKeyHLQGJSWOBCMMQP-SMZGMGDZSA-N
MW212.27 g/mol
LogP-1.27
Rot. Bonds5

About 3-(2-aminopropanoylamino)-3,3-dideuteriopropane-1-sulfonic acid

3-(2-aminopropanoylamino)-3,3-dideuteriopropane-1-sulfonic acid (PubChem CID 175355008) has the molecular formula C6H14N2O4S and a molecular weight of 212.27 g/mol. Its IUPAC name is 3-(2-aminopropanoylamino)-3,3-dideuteriopropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-aminopropanoylamino)-3,3-dideuteriopropane-1-sulfonic acid
PubChem CID175355008
Molecular FormulaC6H14N2O4S
Molecular Weight212.27 g/mol
Exact Mass212.08
IUPAC Name3-(2-aminopropanoylamino)-3,3-dideuteriopropane-1-sulfonic acid
SMILES[2H]C([2H])(CCS(=O)(=O)O)NC(=O)C(C)N
InChIInChI=1S/C6H14N2O4S/c1-5(7)6(9)8-3-2-4-13(10,11)12/h5H,2-4,7H2,1H3,(H,8,9)(H,10,11,12)/i3D2
InChIKeyHLQGJSWOBCMMQP-SMZGMGDZSA-N
XLogP-1.27
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 5-1.27
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

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2-amino-N-[2-(ethylsulfamoyl)ethyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminopropanoylamino)-3,3-dideuteriopropane-1-sulfonic acid?
The IUPAC name of 3-(2-aminopropanoylamino)-3,3-dideuteriopropane-1-sulfonic acid (CID 175355008) is 3-(2-aminopropanoylamino)-3,3-dideuteriopropane-1-sulfonic acid.
What is the SMILES notation for 3-(2-aminopropanoylamino)-3,3-dideuteriopropane-1-sulfonic acid?
The canonical SMILES for 3-(2-aminopropanoylamino)-3,3-dideuteriopropane-1-sulfonic acid is [2H]C([2H])(CCS(=O)(=O)O)NC(=O)C(C)N.
What is the InChIKey of 3-(2-aminopropanoylamino)-3,3-dideuteriopropane-1-sulfonic acid?
The InChIKey is HLQGJSWOBCMMQP-SMZGMGDZSA-N. The full InChI is InChI=1S/C6H14N2O4S/c1-5(7)6(9)8-3-2-4-13(10,11)12/h5H,2-4,7H2,1H3,(H,8,9)(H,10,11,12)/i3D2.
What are the key properties of 3-(2-aminopropanoylamino)-3,3-dideuteriopropane-1-sulfonic acid?
3-(2-aminopropanoylamino)-3,3-dideuteriopropane-1-sulfonic acid has a molecular weight of 212.27 g/mol, XLogP of -1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminopropanoylamino)-3,3-dideuteriopropane-1-sulfonic acid is sourced from PubChem (CID 175355008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).