3-[3-hydroxypropyl-(2,2,2-trichloroacetyl)amino]propanoic acid

C8H12Cl3NO4 — CID 82325919

IUPAC3-[3-hydroxypropyl-(2,2,2-trichloroacetyl)amino]propanoic acid
SMILESO=C(O)CCN(CCCO)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3NO4/c9-8(10,11)7(16)12(3-1-5-13)4-2-6(14)15/h13H,1-5H2,(H,14,15)
InChIKeyLAUQNMPWZYVAPG-UHFFFAOYSA-N
MW292.55 g/mol
LogP1.04
Rot. Bonds6

About 3-[3-hydroxypropyl-(2,2,2-trichloroacetyl)amino]propanoic acid

3-[3-hydroxypropyl-(2,2,2-trichloroacetyl)amino]propanoic acid (PubChem CID 82325919) has the molecular formula C8H12Cl3NO4 and a molecular weight of 292.55 g/mol. Its IUPAC name is 3-[3-hydroxypropyl-(2,2,2-trichloroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-hydroxypropyl-(2,2,2-trichloroacetyl)amino]propanoic acid
PubChem CID82325919
Molecular FormulaC8H12Cl3NO4
Molecular Weight292.55 g/mol
Exact Mass290.98
IUPAC Name3-[3-hydroxypropyl-(2,2,2-trichloroacetyl)amino]propanoic acid
SMILESO=C(O)CCN(CCCO)C(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H12Cl3NO4/c9-8(10,11)7(16)12(3-1-5-13)4-2-6(14)15/h13H,1-5H2,(H,14,15)
InChIKeyLAUQNMPWZYVAPG-UHFFFAOYSA-N
XLogP1.04
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.55
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[2-hydroxyethyl-(2,2,2-trichloroacetyl)amino]propanoic acid
CID 82325918
3-[2,2-dimethylpropanoyl(3-hydroxypropyl)amino]propanoic acid
CID 82323720
3-[3-hydroxypropyl(propanoyl)amino]propanoic acid
CID 82323236
3-[3-hydroxypropyl(3-methylbutanoyl)amino]propanoic acid
CID 82324051
3-[amino(3-hydroxypropyl)amino]propanoic acid
CID 123185238
3-[3-(dimethylamino)propyl-(2,2-dimethylpropanoyl)amino]propanoic acid
CID 82323749
3-[(2-cyclohexylacetyl)-(3-hydroxypropyl)amino]propanoic acid
CID 82326091
3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 82325805
3-[[butyl(2-hydroxyethyl)carbamoyl]-ethylamino]propanoic acid
CID 61447698
4-hydroxybutanoic acid;iron
CID 175070991
4-hydroxybutanoic acid;yttrium
CID 58261226
5-hydroxypentanoic acid
CID 25945

Frequently Asked Questions

What is the IUPAC name of 3-[3-hydroxypropyl-(2,2,2-trichloroacetyl)amino]propanoic acid?
The IUPAC name of 3-[3-hydroxypropyl-(2,2,2-trichloroacetyl)amino]propanoic acid (CID 82325919) is 3-[3-hydroxypropyl-(2,2,2-trichloroacetyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-hydroxypropyl-(2,2,2-trichloroacetyl)amino]propanoic acid?
The canonical SMILES for 3-[3-hydroxypropyl-(2,2,2-trichloroacetyl)amino]propanoic acid is O=C(O)CCN(CCCO)C(=O)C(Cl)(Cl)Cl.
What is the InChIKey of 3-[3-hydroxypropyl-(2,2,2-trichloroacetyl)amino]propanoic acid?
The InChIKey is LAUQNMPWZYVAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl3NO4/c9-8(10,11)7(16)12(3-1-5-13)4-2-6(14)15/h13H,1-5H2,(H,14,15).
What are the key properties of 3-[3-hydroxypropyl-(2,2,2-trichloroacetyl)amino]propanoic acid?
3-[3-hydroxypropyl-(2,2,2-trichloroacetyl)amino]propanoic acid has a molecular weight of 292.55 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxypropyl-(2,2,2-trichloroacetyl)amino]propanoic acid is sourced from PubChem (CID 82325919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).