3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid

C7H17NO4S — CID 138690579

IUPAC3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid
SMILESCC(C)(O)CNCCCS(=O)(=O)O
InChIInChI=1S/C7H17NO4S/c1-7(2,9)6-8-4-3-5-13(10,11)12/h8-9H,3-6H2,1-2H3,(H,10,11,12)
InChIKeyHPOAOZXDZWNQIT-UHFFFAOYSA-N
MW211.28 g/mol
LogP-0.38
Rot. Bonds6

About 3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid

3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid (PubChem CID 138690579) has the molecular formula C7H17NO4S and a molecular weight of 211.28 g/mol. Its IUPAC name is 3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid
PubChem CID138690579
Molecular FormulaC7H17NO4S
Molecular Weight211.28 g/mol
Exact Mass211.09
IUPAC Name3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid
SMILESCC(C)(O)CNCCCS(=O)(=O)O
InChIInChI=1S/C7H17NO4S/c1-7(2,9)6-8-4-3-5-13(10,11)12/h8-9H,3-6H2,1-2H3,(H,10,11,12)
InChIKeyHPOAOZXDZWNQIT-UHFFFAOYSA-N
XLogP-0.38
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.28
LogP ≤ 5-0.38
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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Related Compounds

2-methyl-1-(octylamino)propan-2-ol
CID 65103945
4-(tert-butylamino)butane-1-sulfonic acid
CID 11264273
1-(3-aminopropylamino)-2-methylpropan-2-ol;hydrochloride
CID 173290454
3-(2-aminoethylamino)propane-1-sulfonic acid;azane
CID 175205538
3-(17-aminoheptadecylamino)propane-1-sulfonic acid
CID 88797991
3-(6-chlorohexylamino)propane-1-sulfonic acid
CID 150387365
2-methyl-1-(3-morpholin-4-ylpropylamino)propan-2-ol
CID 60886953
3-[(3-methylsulfonylpropylamino)methyl]pentan-3-ol
CID 65111392
3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid
CID 172808172
2-methyl-1-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
CID 62989599
3-[(2-amino-2-methylpropanoyl)amino]propane-1-sulfonic acid
CID 59745216
3-[(5-hydroxy-2-methylpentan-2-yl)amino]propane-1-sulfonic acid
CID 11976636

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid (CID 138690579) is 3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid is CC(C)(O)CNCCCS(=O)(=O)O.
What is the InChIKey of 3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid?
The InChIKey is HPOAOZXDZWNQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO4S/c1-7(2,9)6-8-4-3-5-13(10,11)12/h8-9H,3-6H2,1-2H3,(H,10,11,12).
What are the key properties of 3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid?
3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid has a molecular weight of 211.28 g/mol, XLogP of -0.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2-methylpropyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 138690579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).