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

C8H19NO6 — CID 23049863

IUPAC2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NC(CO)(CO)CO
InChIInChI=1S/C8H19NO6/c10-1-7(2-11,3-12)9-8(4-13,5-14)6-15/h9-15H,1-6H2
InChIKeyMBJRIQSQYBRNPG-UHFFFAOYSA-N
MW225.24 g/mol
LogP-3.99
Rot. Bonds8

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

2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 23049863) has the molecular formula C8H19NO6 and a molecular weight of 225.24 g/mol. Its IUPAC name is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID23049863
Molecular FormulaC8H19NO6
Molecular Weight225.24 g/mol
Exact Mass225.12
IUPAC Name2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
SMILESOCC(CO)(CO)NC(CO)(CO)CO
InChIInChI=1S/C8H19NO6/c10-1-7(2-11,3-12)9-8(4-13,5-14)6-15/h9-15H,1-6H2
InChIKeyMBJRIQSQYBRNPG-UHFFFAOYSA-N
XLogP-3.99
TPSA133.41 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500225.24
LogP ≤ 5-3.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol (CID 23049863) is 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)NC(CO)(CO)CO.
What is the InChIKey of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is MBJRIQSQYBRNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO6/c10-1-7(2-11,3-12)9-8(4-13,5-14)6-15/h9-15H,1-6H2.
What are the key properties of 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol?
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 225.24 g/mol, XLogP of -3.99, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 23049863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).