3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid

C9H19NO4 — CID 82770170

IUPAC3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCO)CC(O)CC(=O)O
InChIInChI=1S/C9H19NO4/c1-7(2)10(3-4-11)6-8(12)5-9(13)14/h7-8,11-12H,3-6H2,1-2H3,(H,13,14)
InChIKeyVJQFXRRAGNOOIK-UHFFFAOYSA-N
MW205.25 g/mol
LogP-0.48
Rot. Bonds7

About 3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid

3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid (PubChem CID 82770170) has the molecular formula C9H19NO4 and a molecular weight of 205.25 g/mol. Its IUPAC name is 3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid
PubChem CID82770170
Molecular FormulaC9H19NO4
Molecular Weight205.25 g/mol
Exact Mass205.13
IUPAC Name3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCO)CC(O)CC(=O)O
InChIInChI=1S/C9H19NO4/c1-7(2)10(3-4-11)6-8(12)5-9(13)14/h7-8,11-12H,3-6H2,1-2H3,(H,13,14)
InChIKeyVJQFXRRAGNOOIK-UHFFFAOYSA-N
XLogP-0.48
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.25
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-4-[2-hydroxypropyl(methyl)amino]butanoic acid
CID 82768960
methyl 3-[2-hydroxyethyl(propan-2-yl)amino]-2-methylpropanoate
CID 60648030
4-[cyclohexyl(2-hydroxyethyl)amino]-3-hydroxybutanoic acid
CID 82770886
3-[[2-hydroxyethyl(propan-2-yl)carbamoyl]-propan-2-ylamino]propanoic acid
CID 54994879
3-[2-aminoethyl(propan-2-yl)amino]propane-1,2-diol
CID 82849695
2-[(2-hydroxy-3-methoxypropyl)-propan-2-ylamino]acetic acid
CID 63931350
2-[2-hydroxyethyl(propan-2-yl)amino]-N-(3-methylbutan-2-yl)acetamide
CID 60691834
2-[2,2-diethoxyethyl(propan-2-yl)amino]ethanol
CID 63619203
4-[2-cyanoethyl(2-methylpropyl)amino]-3-hydroxybutanoic acid
CID 82770891
4-[2-(dimethylamino)ethyl-propylamino]-3-hydroxybutanoic acid
CID 82769678
2-[6-hydroxyhexyl(propan-2-yl)amino]acetic acid
CID 107704478
bis(2-[bis(2-hydroxyethyl)amino]ethanol);2-hydroxybutanedioic acid
CID 173189047

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid (CID 82770170) is 3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid is CC(C)N(CCO)CC(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid?
The InChIKey is VJQFXRRAGNOOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4/c1-7(2)10(3-4-11)6-8(12)5-9(13)14/h7-8,11-12H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid?
3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid has a molecular weight of 205.25 g/mol, XLogP of -0.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[2-hydroxyethyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 82770170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).