3-hydroxy-2-(hydroxymethyl)-2-[hydroxymethyl(methyl)amino]propanoic acid

C6H13NO5 — CID 54044742

IUPAC3-hydroxy-2-(hydroxymethyl)-2-[hydroxymethyl(methyl)amino]propanoic acid
SMILESCN(CO)C(CO)(CO)C(=O)O
InChIInChI=1S/C6H13NO5/c1-7(4-10)6(2-8,3-9)5(11)12/h8-10H,2-4H2,1H3,(H,11,12)
InChIKeyLOTVQXNRIAEYCG-UHFFFAOYSA-N
MW179.17 g/mol
LogP-2.32
Rot. Bonds5

About 3-hydroxy-2-(hydroxymethyl)-2-[hydroxymethyl(methyl)amino]propanoic acid

3-hydroxy-2-(hydroxymethyl)-2-[hydroxymethyl(methyl)amino]propanoic acid (PubChem CID 54044742) has the molecular formula C6H13NO5 and a molecular weight of 179.17 g/mol. Its IUPAC name is 3-hydroxy-2-(hydroxymethyl)-2-[hydroxymethyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-(hydroxymethyl)-2-[hydroxymethyl(methyl)amino]propanoic acid
PubChem CID54044742
Molecular FormulaC6H13NO5
Molecular Weight179.17 g/mol
Exact Mass179.08
IUPAC Name3-hydroxy-2-(hydroxymethyl)-2-[hydroxymethyl(methyl)amino]propanoic acid
SMILESCN(CO)C(CO)(CO)C(=O)O
InChIInChI=1S/C6H13NO5/c1-7(4-10)6(2-8,3-9)5(11)12/h8-10H,2-4H2,1H3,(H,11,12)
InChIKeyLOTVQXNRIAEYCG-UHFFFAOYSA-N
XLogP-2.32
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 5-2.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 3-hydroxy-2-(hydroxymethyl)-2-[hydroxymethyl(methyl)amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-(hydroxymethyl)-2-[hydroxymethyl(methyl)amino]propanoic acid (CID 54044742) is 3-hydroxy-2-(hydroxymethyl)-2-[hydroxymethyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-(hydroxymethyl)-2-[hydroxymethyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-(hydroxymethyl)-2-[hydroxymethyl(methyl)amino]propanoic acid is CN(CO)C(CO)(CO)C(=O)O.
What is the InChIKey of 3-hydroxy-2-(hydroxymethyl)-2-[hydroxymethyl(methyl)amino]propanoic acid?
The InChIKey is LOTVQXNRIAEYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO5/c1-7(4-10)6(2-8,3-9)5(11)12/h8-10H,2-4H2,1H3,(H,11,12).
What are the key properties of 3-hydroxy-2-(hydroxymethyl)-2-[hydroxymethyl(methyl)amino]propanoic acid?
3-hydroxy-2-(hydroxymethyl)-2-[hydroxymethyl(methyl)amino]propanoic acid has a molecular weight of 179.17 g/mol, XLogP of -2.32, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(hydroxymethyl)-2-[hydroxymethyl(methyl)amino]propanoic acid is sourced from PubChem (CID 54044742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).