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

C7H17NO3S — CID 11976819

IUPAC3-[[(2S)-butan-2-yl]amino]propane-1-sulfonic acid
SMILESCC[C@H](C)NCCCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-3-7(2)8-5-4-6-12(9,10)11/h7-8H,3-6H2,1-2H3,(H,9,10,11)/t7-/m0/s1
InChIKeyMXMBYYUGLRLVEX-ZETCQYMHSA-N
MW195.28 g/mol
LogP0.65
Rot. Bonds6

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

3-[[(2S)-butan-2-yl]amino]propane-1-sulfonic acid (PubChem CID 11976819) has the molecular formula C7H17NO3S and a molecular weight of 195.28 g/mol. Its IUPAC name is 3-[[(2S)-butan-2-yl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(2S)-butan-2-yl]amino]propane-1-sulfonic acid
PubChem CID11976819
Molecular FormulaC7H17NO3S
Molecular Weight195.28 g/mol
Exact Mass195.09
IUPAC Name3-[[(2S)-butan-2-yl]amino]propane-1-sulfonic acid
SMILESCC[C@H](C)NCCCS(=O)(=O)O
InChIInChI=1S/C7H17NO3S/c1-3-7(2)8-5-4-6-12(9,10)11/h7-8H,3-6H2,1-2H3,(H,9,10,11)/t7-/m0/s1
InChIKeyMXMBYYUGLRLVEX-ZETCQYMHSA-N
XLogP0.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.28
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-butan-2-yl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(2S)-butan-2-yl]amino]propane-1-sulfonic acid (CID 11976819) is 3-[[(2S)-butan-2-yl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(2S)-butan-2-yl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(2S)-butan-2-yl]amino]propane-1-sulfonic acid is CC[C@H](C)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(2S)-butan-2-yl]amino]propane-1-sulfonic acid?
The InChIKey is MXMBYYUGLRLVEX-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H17NO3S/c1-3-7(2)8-5-4-6-12(9,10)11/h7-8H,3-6H2,1-2H3,(H,9,10,11)/t7-/m0/s1.
What are the key properties of 3-[[(2S)-butan-2-yl]amino]propane-1-sulfonic acid?
3-[[(2S)-butan-2-yl]amino]propane-1-sulfonic acid has a molecular weight of 195.28 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-butan-2-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 11976819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).