(2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde)

C9H10Cl9NO5 — CID 173298655

IUPAC(2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde)
SMILESC[C@H](N)C(=O)O.O=CC(Cl)(Cl)Cl.O=CC(Cl)(Cl)Cl.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C3H7NO2.3C2HCl3O/c1-2(4)3(5)6;3*3-2(4,5)1-6/h2H,4H2,1H3,(H,5,6);3*1H/t2-;;;/m0.../s1
InChIKeyCFOUYRSZIOKBAS-SQGDDOFFSA-N
MW531.26 g/mol
LogP4.08
Rot. Bonds1

About (2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde)

(2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde) (PubChem CID 173298655) has the molecular formula C9H10Cl9NO5 and a molecular weight of 531.26 g/mol. Its IUPAC name is (2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde).

Molecular Properties

Compound Name(2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde)
PubChem CID173298655
Molecular FormulaC9H10Cl9NO5
Molecular Weight531.26 g/mol
Exact Mass526.78
IUPAC Name(2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde)
SMILESC[C@H](N)C(=O)O.O=CC(Cl)(Cl)Cl.O=CC(Cl)(Cl)Cl.O=CC(Cl)(Cl)Cl
InChIInChI=1S/C3H7NO2.3C2HCl3O/c1-2(4)3(5)6;3*3-2(4,5)1-6/h2H,4H2,1H3,(H,5,6);3*1H/t2-;;;/m0.../s1
InChIKeyCFOUYRSZIOKBAS-SQGDDOFFSA-N
XLogP4.08
TPSA114.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.26
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopropanoic acid
CID 18446182
(2S)-2-aminopropanoic acid
CID 5950
(2R)-2-aminopropanoic acid
CID 18611140
CID 86589108
CID 86589108
(2R)-2-aminopropanoic acid;phosphane
CID 157319334
tris(2-aminopropanoic acid);cobalt
CID 50909705
(2S)-2-aminopropanoic acid;polane
CID 173022618
trisodium;(2S)-2-aminopropanoic acid;hydride
CID 174824458
potassium;2-aminopropanoic acid;hydride
CID 173162937
acetic acid;(2S)-2-aminopropanoic acid
CID 87112640
acetic acid;(2S)-2-aminopropanoic acid
CID 87950802
calcium;(2S)-2-aminopropanoic acid;dichloride
CID 173075157

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde)?
The IUPAC name of (2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde) (CID 173298655) is (2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde).
What is the SMILES notation for (2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde)?
The canonical SMILES for (2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde) is C[C@H](N)C(=O)O.O=CC(Cl)(Cl)Cl.O=CC(Cl)(Cl)Cl.O=CC(Cl)(Cl)Cl.
What is the InChIKey of (2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde)?
The InChIKey is CFOUYRSZIOKBAS-SQGDDOFFSA-N. The full InChI is InChI=1S/C3H7NO2.3C2HCl3O/c1-2(4)3(5)6;3*3-2(4,5)1-6/h2H,4H2,1H3,(H,5,6);3*1H/t2-;;;/m0.../s1.
What are the key properties of (2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde)?
(2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde) has a molecular weight of 531.26 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde) is sourced from PubChem (CID 173298655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).