1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol

C8H20N2O5 — CID 21087657

IUPAC1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(CO)(CO)NC(CO)(CO)C(N)O
InChIInChI=1S/C8H20N2O5/c1-7(2-11,3-12)10-8(4-13,5-14)6(9)15/h6,10-15H,2-5,9H2,1H3
InChIKeyQHXRLFDMZXUMEC-UHFFFAOYSA-N
MW224.26 g/mol
LogP-3.68
Rot. Bonds7

About 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol

1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 21087657) has the molecular formula C8H20N2O5 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID21087657
Molecular FormulaC8H20N2O5
Molecular Weight224.26 g/mol
Exact Mass224.14
IUPAC Name1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(CO)(CO)NC(CO)(CO)C(N)O
InChIInChI=1S/C8H20N2O5/c1-7(2-11,3-12)10-8(4-13,5-14)6(9)15/h6,10-15H,2-5,9H2,1H3
InChIKeyQHXRLFDMZXUMEC-UHFFFAOYSA-N
XLogP-3.68
TPSA139.20 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.26
LogP ≤ 5-3.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol (CID 21087657) is 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol is CC(CO)(CO)NC(CO)(CO)C(N)O.
What is the InChIKey of 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is QHXRLFDMZXUMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O5/c1-7(2-11,3-12)10-8(4-13,5-14)6(9)15/h6,10-15H,2-5,9H2,1H3.
What are the key properties of 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol?
1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 224.26 g/mol, XLogP of -3.68, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 21087657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).