2-amino-2-(hydroxymethyl)-1-(2-hydroxypropylamino)propane-1,3-diol

C7H18N2O4 — CID 88753544

IUPAC2-amino-2-(hydroxymethyl)-1-(2-hydroxypropylamino)propane-1,3-diol
SMILESCC(O)CNC(O)C(N)(CO)CO
InChIInChI=1S/C7H18N2O4/c1-5(12)2-9-6(13)7(8,3-10)4-11/h5-6,9-13H,2-4,8H2,1H3
InChIKeyUZUFMKBTHGHEFN-UHFFFAOYSA-N
MW194.23 g/mol
LogP-3.04
Rot. Bonds6

About 2-amino-2-(hydroxymethyl)-1-(2-hydroxypropylamino)propane-1,3-diol

2-amino-2-(hydroxymethyl)-1-(2-hydroxypropylamino)propane-1,3-diol (PubChem CID 88753544) has the molecular formula C7H18N2O4 and a molecular weight of 194.23 g/mol. Its IUPAC name is 2-amino-2-(hydroxymethyl)-1-(2-hydroxypropylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-(hydroxymethyl)-1-(2-hydroxypropylamino)propane-1,3-diol
PubChem CID88753544
Molecular FormulaC7H18N2O4
Molecular Weight194.23 g/mol
Exact Mass194.13
IUPAC Name2-amino-2-(hydroxymethyl)-1-(2-hydroxypropylamino)propane-1,3-diol
SMILESCC(O)CNC(O)C(N)(CO)CO
InChIInChI=1S/C7H18N2O4/c1-5(12)2-9-6(13)7(8,3-10)4-11/h5-6,9-13H,2-4,8H2,1H3
InChIKeyUZUFMKBTHGHEFN-UHFFFAOYSA-N
XLogP-3.04
TPSA118.97 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500194.23
LogP ≤ 5-3.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(hydroxymethyl)-1-(2-hydroxypropylamino)propane-1,3-diol?
The IUPAC name of 2-amino-2-(hydroxymethyl)-1-(2-hydroxypropylamino)propane-1,3-diol (CID 88753544) is 2-amino-2-(hydroxymethyl)-1-(2-hydroxypropylamino)propane-1,3-diol.
What is the SMILES notation for 2-amino-2-(hydroxymethyl)-1-(2-hydroxypropylamino)propane-1,3-diol?
The canonical SMILES for 2-amino-2-(hydroxymethyl)-1-(2-hydroxypropylamino)propane-1,3-diol is CC(O)CNC(O)C(N)(CO)CO.
What is the InChIKey of 2-amino-2-(hydroxymethyl)-1-(2-hydroxypropylamino)propane-1,3-diol?
The InChIKey is UZUFMKBTHGHEFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O4/c1-5(12)2-9-6(13)7(8,3-10)4-11/h5-6,9-13H,2-4,8H2,1H3.
What are the key properties of 2-amino-2-(hydroxymethyl)-1-(2-hydroxypropylamino)propane-1,3-diol?
2-amino-2-(hydroxymethyl)-1-(2-hydroxypropylamino)propane-1,3-diol has a molecular weight of 194.23 g/mol, XLogP of -3.04, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(hydroxymethyl)-1-(2-hydroxypropylamino)propane-1,3-diol is sourced from PubChem (CID 88753544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).