3-[[(2S)-2-aminopropanoyl]amino]propane-1-sulfonic acid

C6H14N2O4S — CID 25008462

IUPAC3-[[(2S)-2-aminopropanoyl]amino]propane-1-sulfonic acid
SMILESC[C@H](N)C(=O)NCCCS(=O)(=O)O
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)/t5-/m0/s1
InChIKeyHLQGJSWOBCMMQP-YFKPBYRVSA-N
MW210.25 g/mol
LogP-1.27
Rot. Bonds5

About 3-[[(2S)-2-aminopropanoyl]amino]propane-1-sulfonic acid

3-[[(2S)-2-aminopropanoyl]amino]propane-1-sulfonic acid (PubChem CID 25008462) has the molecular formula C6H14N2O4S and a molecular weight of 210.25 g/mol. Its IUPAC name is 3-[[(2S)-2-aminopropanoyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2S)-2-aminopropanoyl]amino]propane-1-sulfonic acid
PubChem CID25008462
Molecular FormulaC6H14N2O4S
Molecular Weight210.25 g/mol
Exact Mass210.07
IUPAC Name3-[[(2S)-2-aminopropanoyl]amino]propane-1-sulfonic acid
SMILESC[C@H](N)C(=O)NCCCS(=O)(=O)O
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)/t5-/m0/s1
InChIKeyHLQGJSWOBCMMQP-YFKPBYRVSA-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 ≤ 500210.25
LogP ≤ 5-1.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-aminopropanoyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2S)-2-aminopropanoyl]amino]propane-1-sulfonic acid (CID 25008462) is 3-[[(2S)-2-aminopropanoyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2S)-2-aminopropanoyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2S)-2-aminopropanoyl]amino]propane-1-sulfonic acid is C[C@H](N)C(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(2S)-2-aminopropanoyl]amino]propane-1-sulfonic acid?
The InChIKey is HLQGJSWOBCMMQP-YFKPBYRVSA-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)/t5-/m0/s1.
What are the key properties of 3-[[(2S)-2-aminopropanoyl]amino]propane-1-sulfonic acid?
3-[[(2S)-2-aminopropanoyl]amino]propane-1-sulfonic acid has a molecular weight of 210.25 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-[[(2S)-2-aminopropanoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 25008462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).