3-amino-2,3-bis(hydroxymethyl)butane-1,2,4-triol

C6H15NO5 — CID 88601878

IUPAC3-amino-2,3-bis(hydroxymethyl)butane-1,2,4-triol
SMILESNC(CO)(CO)C(O)(CO)CO
InChIInChI=1S/C6H15NO5/c7-5(1-8,2-9)6(12,3-10)4-11/h8-12H,1-4,7H2
InChIKeyJMEGJFKTYDXPPP-UHFFFAOYSA-N
MW181.19 g/mol
LogP-3.62
Rot. Bonds5

About 3-amino-2,3-bis(hydroxymethyl)butane-1,2,4-triol

3-amino-2,3-bis(hydroxymethyl)butane-1,2,4-triol (PubChem CID 88601878) has the molecular formula C6H15NO5 and a molecular weight of 181.19 g/mol. Its IUPAC name is 3-amino-2,3-bis(hydroxymethyl)butane-1,2,4-triol.

Molecular Properties

Compound Name3-amino-2,3-bis(hydroxymethyl)butane-1,2,4-triol
PubChem CID88601878
Molecular FormulaC6H15NO5
Molecular Weight181.19 g/mol
Exact Mass181.10
IUPAC Name3-amino-2,3-bis(hydroxymethyl)butane-1,2,4-triol
SMILESNC(CO)(CO)C(O)(CO)CO
InChIInChI=1S/C6H15NO5/c7-5(1-8,2-9)6(12,3-10)4-11/h8-12H,1-4,7H2
InChIKeyJMEGJFKTYDXPPP-UHFFFAOYSA-N
XLogP-3.62
TPSA127.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500181.19
LogP ≤ 5-3.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-bis(hydroxymethyl)-3-methyl-3-(1,2,3-trihydroxypropan-2-yl)pentane-1,2,4,5-tetrol
CID 175345676
ethane-1,1,1,2-tetrol
CID 22259953
CID 87493832
CID 87493832
2-amino-2-(hydroxymethyl)propane-1,3-diol;trihydrochloride
CID 19084655
2-amino-2-(hydroxymethyl)propane-1,3-diol;chloromethanol;methanamine
CID 88625079
2-(hydroxymethyl)butane-1,1,1,2,4-pentol
CID 139890628
3-amino-2-tetradecylpentane-1,2,3-triol
CID 54385531
lithium;2-amino-2-(hydroxymethyl)propane-1,3-diol;hydride
CID 173034607
2-amino-2,2-dichloroethanol;hydrochloride
CID 173208337
2-aminobut-3-ene-1,2-diol
CID 173361461
2-amino-2-methylpropane-1,3-diol;hydrate
CID 173189946
1-aminopropane-1,1,3-triol
CID 54460463

Frequently Asked Questions

What is the IUPAC name of 3-amino-2,3-bis(hydroxymethyl)butane-1,2,4-triol?
The IUPAC name of 3-amino-2,3-bis(hydroxymethyl)butane-1,2,4-triol (CID 88601878) is 3-amino-2,3-bis(hydroxymethyl)butane-1,2,4-triol.
What is the SMILES notation for 3-amino-2,3-bis(hydroxymethyl)butane-1,2,4-triol?
The canonical SMILES for 3-amino-2,3-bis(hydroxymethyl)butane-1,2,4-triol is NC(CO)(CO)C(O)(CO)CO.
What is the InChIKey of 3-amino-2,3-bis(hydroxymethyl)butane-1,2,4-triol?
The InChIKey is JMEGJFKTYDXPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO5/c7-5(1-8,2-9)6(12,3-10)4-11/h8-12H,1-4,7H2.
What are the key properties of 3-amino-2,3-bis(hydroxymethyl)butane-1,2,4-triol?
3-amino-2,3-bis(hydroxymethyl)butane-1,2,4-triol has a molecular weight of 181.19 g/mol, XLogP of -3.62, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,3-bis(hydroxymethyl)butane-1,2,4-triol is sourced from PubChem (CID 88601878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).