2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid

C12H30N2O7S — CID 87853607

IUPAC2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
SMILESCC(C)(CO)NCC(O)CS(=O)(=O)O.CCC(N)(CO)CO
InChIInChI=1S/C7H17NO5S.C5H13NO2/c1-7(2,5-9)8-3-6(10)4-14(11,12)13;1-2-5(6,3-7)4-8/h6,8-10H,3-5H2,1-2H3,(H,11,12,13);7-8H,2-4,6H2,1H3
InChIKeyQKWWQWYSMWKXEQ-UHFFFAOYSA-N
MW346.45 g/mol
LogP-2.33
Rot. Bonds9

About 2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid

2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid (PubChem CID 87853607) has the molecular formula C12H30N2O7S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
PubChem CID87853607
Molecular FormulaC12H30N2O7S
Molecular Weight346.45 g/mol
Exact Mass346.18
IUPAC Name2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid
SMILESCC(C)(CO)NCC(O)CS(=O)(=O)O.CCC(N)(CO)CO
InChIInChI=1S/C7H17NO5S.C5H13NO2/c1-7(2,5-9)8-3-6(10)4-14(11,12)13;1-2-5(6,3-7)4-8/h6,8-10H,3-5H2,1-2H3,(H,11,12,13);7-8H,2-4,6H2,1H3
InChIKeyQKWWQWYSMWKXEQ-UHFFFAOYSA-N
XLogP-2.33
TPSA173.34 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 5-2.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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 2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid?
The IUPAC name of 2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid (CID 87853607) is 2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid?
The canonical SMILES for 2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid is CC(C)(CO)NCC(O)CS(=O)(=O)O.CCC(N)(CO)CO.
What is the InChIKey of 2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid?
The InChIKey is QKWWQWYSMWKXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO5S.C5H13NO2/c1-7(2,5-9)8-3-6(10)4-14(11,12)13;1-2-5(6,3-7)4-8/h6,8-10H,3-5H2,1-2H3,(H,11,12,13);7-8H,2-4,6H2,1H3.
What are the key properties of 2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid?
2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid has a molecular weight of 346.45 g/mol, XLogP of -2.33, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethylpropane-1,3-diol;2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 87853607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).