3-hydroxy-2-[1-hydroxyethyl(methyl)amino]butanoic acid

C7H15NO4 — CID 174747251

IUPAC3-hydroxy-2-[1-hydroxyethyl(methyl)amino]butanoic acid
SMILESCC(O)C(C(=O)O)N(C)C(C)O
InChIInChI=1S/C7H15NO4/c1-4(9)6(7(11)12)8(3)5(2)10/h4-6,9-10H,1-3H3,(H,11,12)
InChIKeyQEJHSLPRNYWPIE-UHFFFAOYSA-N
MW177.20 g/mol
LogP-0.91
Rot. Bonds4

About 3-hydroxy-2-[1-hydroxyethyl(methyl)amino]butanoic acid

3-hydroxy-2-[1-hydroxyethyl(methyl)amino]butanoic acid (PubChem CID 174747251) has the molecular formula C7H15NO4 and a molecular weight of 177.20 g/mol. Its IUPAC name is 3-hydroxy-2-[1-hydroxyethyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[1-hydroxyethyl(methyl)amino]butanoic acid
PubChem CID174747251
Molecular FormulaC7H15NO4
Molecular Weight177.20 g/mol
Exact Mass177.10
IUPAC Name3-hydroxy-2-[1-hydroxyethyl(methyl)amino]butanoic acid
SMILESCC(O)C(C(=O)O)N(C)C(C)O
InChIInChI=1S/C7H15NO4/c1-4(9)6(7(11)12)8(3)5(2)10/h4-6,9-10H,1-3H3,(H,11,12)
InChIKeyQEJHSLPRNYWPIE-UHFFFAOYSA-N
XLogP-0.91
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-hydroxy-2-[1-hydroxyethyl(methyl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[1-hydroxyethyl(methyl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[1-hydroxyethyl(methyl)amino]butanoic acid (CID 174747251) is 3-hydroxy-2-[1-hydroxyethyl(methyl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[1-hydroxyethyl(methyl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[1-hydroxyethyl(methyl)amino]butanoic acid is CC(O)C(C(=O)O)N(C)C(C)O.
What is the InChIKey of 3-hydroxy-2-[1-hydroxyethyl(methyl)amino]butanoic acid?
The InChIKey is QEJHSLPRNYWPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO4/c1-4(9)6(7(11)12)8(3)5(2)10/h4-6,9-10H,1-3H3,(H,11,12).
What are the key properties of 3-hydroxy-2-[1-hydroxyethyl(methyl)amino]butanoic acid?
3-hydroxy-2-[1-hydroxyethyl(methyl)amino]butanoic acid has a molecular weight of 177.20 g/mol, XLogP of -0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[1-hydroxyethyl(methyl)amino]butanoic acid is sourced from PubChem (CID 174747251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).