2-(1,3-dihydroxypropylamino)-2-(hydroxymethyl)propane-1,3-diol

C7H17NO5 — CID 166453209

IUPAC2-(1,3-dihydroxypropylamino)-2-(hydroxymethyl)propane-1,3-diol
SMILESOCCC(O)NC(CO)(CO)CO
InChIInChI=1S/C7H17NO5/c9-2-1-6(13)8-7(3-10,4-11)5-12/h6,8-13H,1-5H2
InChIKeyBTSZCTLPQRJHSL-UHFFFAOYSA-N
MW195.21 g/mol
LogP-3.01
Rot. Bonds7

About 2-(1,3-dihydroxypropylamino)-2-(hydroxymethyl)propane-1,3-diol

2-(1,3-dihydroxypropylamino)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 166453209) has the molecular formula C7H17NO5 and a molecular weight of 195.21 g/mol. Its IUPAC name is 2-(1,3-dihydroxypropylamino)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(1,3-dihydroxypropylamino)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID166453209
Molecular FormulaC7H17NO5
Molecular Weight195.21 g/mol
Exact Mass195.11
IUPAC Name2-(1,3-dihydroxypropylamino)-2-(hydroxymethyl)propane-1,3-diol
SMILESOCCC(O)NC(CO)(CO)CO
InChIInChI=1S/C7H17NO5/c9-2-1-6(13)8-7(3-10,4-11)5-12/h6,8-13H,1-5H2
InChIKeyBTSZCTLPQRJHSL-UHFFFAOYSA-N
XLogP-3.01
TPSA113.18 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500195.21
LogP ≤ 5-3.01
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-(1,3-dihydroxypropylamino)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(1,3-dihydroxypropylamino)-2-(hydroxymethyl)propane-1,3-diol (CID 166453209) is 2-(1,3-dihydroxypropylamino)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(1,3-dihydroxypropylamino)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(1,3-dihydroxypropylamino)-2-(hydroxymethyl)propane-1,3-diol is OCCC(O)NC(CO)(CO)CO.
What is the InChIKey of 2-(1,3-dihydroxypropylamino)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is BTSZCTLPQRJHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO5/c9-2-1-6(13)8-7(3-10,4-11)5-12/h6,8-13H,1-5H2.
What are the key properties of 2-(1,3-dihydroxypropylamino)-2-(hydroxymethyl)propane-1,3-diol?
2-(1,3-dihydroxypropylamino)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 195.21 g/mol, XLogP of -3.01, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxypropylamino)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 166453209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).