3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid

C8H17NO4 — CID 82768960

IUPAC3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid
SMILESCC(O)CN(C)CC(O)CC(=O)O
InChIInChI=1S/C8H17NO4/c1-6(10)4-9(2)5-7(11)3-8(12)13/h6-7,10-11H,3-5H2,1-2H3,(H,12,13)
InChIKeyOHJXUJQMXKRDLT-UHFFFAOYSA-N
MW191.23 g/mol
LogP-0.87
Rot. Bonds6

About 3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid

3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid (PubChem CID 82768960) has the molecular formula C8H17NO4 and a molecular weight of 191.23 g/mol. Its IUPAC name is 3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid
PubChem CID82768960
Molecular FormulaC8H17NO4
Molecular Weight191.23 g/mol
Exact Mass191.12
IUPAC Name3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid
SMILESCC(O)CN(C)CC(O)CC(=O)O
InChIInChI=1S/C8H17NO4/c1-6(10)4-9(2)5-7(11)3-8(12)13/h6-7,10-11H,3-5H2,1-2H3,(H,12,13)
InChIKeyOHJXUJQMXKRDLT-UHFFFAOYSA-N
XLogP-0.87
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 5-0.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82777064
3-hydroxy-4-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid
CID 115123086
4-[2-cyclopentylethyl(methyl)amino]-3-hydroxybutanoic acid
CID 115123154
4-[(3-chlorophenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 82776807
4-[(4-ethoxyphenyl)methyl-methylamino]-3-hydroxybutanoic acid
CID 115123071
4-[2-(2,4-dimethylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123138
3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid
CID 82770170
CID 90459779
CID 90459779
3-hydroxy-4-[methyl-(1-methylpiperidin-4-yl)amino]butanoic acid
CID 82776291
4-[cyclopentyl(methyl)amino]-3-hydroxybutanoic acid
CID 82778087
3-hydroxy-4-[methyl-(5-methylfuran-2-yl)amino]butanoic acid
CID 115122985
4-[2-(5-bromo-2-methylphenyl)ethyl-methylamino]-3-hydroxybutanoic acid
CID 115123144

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid (CID 82768960) is 3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid is CC(O)CN(C)CC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid?
The InChIKey is OHJXUJQMXKRDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4/c1-6(10)4-9(2)5-7(11)3-8(12)13/h6-7,10-11H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid?
3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid has a molecular weight of 191.23 g/mol, XLogP of -0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid is sourced from PubChem (CID 82768960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).