2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol

C8H19NO4 — CID 156729799

IUPAC2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)NC(CO)(CO)CO
InChIInChI=1S/C8H19NO4/c1-2-7(3-10)9-8(4-11,5-12)6-13/h7,9-13H,2-6H2,1H3
InChIKeyUPSRJMCYVXEBPU-UHFFFAOYSA-N
MW193.24 g/mol
LogP-1.94
Rot. Bonds7

About 2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol

2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 156729799) has the molecular formula C8H19NO4 and a molecular weight of 193.24 g/mol. Its IUPAC name is 2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol
PubChem CID156729799
Molecular FormulaC8H19NO4
Molecular Weight193.24 g/mol
Exact Mass193.13
IUPAC Name2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol
SMILESCCC(CO)NC(CO)(CO)CO
InChIInChI=1S/C8H19NO4/c1-2-7(3-10)9-8(4-11,5-12)6-13/h7,9-13H,2-6H2,1H3
InChIKeyUPSRJMCYVXEBPU-UHFFFAOYSA-N
XLogP-1.94
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 5-1.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol (CID 156729799) is 2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol is CCC(CO)NC(CO)(CO)CO.
What is the InChIKey of 2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is UPSRJMCYVXEBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19NO4/c1-2-7(3-10)9-8(4-11,5-12)6-13/h7,9-13H,2-6H2,1H3.
What are the key properties of 2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol?
2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 193.24 g/mol, XLogP of -1.94, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutan-2-ylamino)-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 156729799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).