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

C8H17NO5 — CID 87617239

IUPAC3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methoxypropanal
SMILESCOC(C=O)CNC(CO)(CO)CO
InChIInChI=1S/C8H17NO5/c1-14-7(3-10)2-9-8(4-11,5-12)6-13/h3,7,9,11-13H,2,4-6H2,1H3
InChIKeyAFZYHBUJNGBURH-UHFFFAOYSA-N
MW207.23 g/mol
LogP-2.49
Rot. Bonds8

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

3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methoxypropanal (PubChem CID 87617239) has the molecular formula C8H17NO5 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methoxypropanal.

Molecular Properties

Compound Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methoxypropanal
PubChem CID87617239
Molecular FormulaC8H17NO5
Molecular Weight207.23 g/mol
Exact Mass207.11
IUPAC Name3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methoxypropanal
SMILESCOC(C=O)CNC(CO)(CO)CO
InChIInChI=1S/C8H17NO5/c1-14-7(3-10)2-9-8(4-11,5-12)6-13/h3,7,9,11-13H,2,4-6H2,1H3
InChIKeyAFZYHBUJNGBURH-UHFFFAOYSA-N
XLogP-2.49
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 5-2.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methoxypropanal?
The IUPAC name of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methoxypropanal (CID 87617239) is 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methoxypropanal.
What is the SMILES notation for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methoxypropanal?
The canonical SMILES for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methoxypropanal is COC(C=O)CNC(CO)(CO)CO.
What is the InChIKey of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methoxypropanal?
The InChIKey is AFZYHBUJNGBURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5/c1-14-7(3-10)2-9-8(4-11,5-12)6-13/h3,7,9,11-13H,2,4-6H2,1H3.
What are the key properties of 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methoxypropanal?
3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methoxypropanal has a molecular weight of 207.23 g/mol, XLogP of -2.49, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-methoxypropanal is sourced from PubChem (CID 87617239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).