(2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid

C4H4Cl3NO3 — CID 134870395

IUPAC(2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid
SMILES[2H][C@H](NC(=O)C(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C4H4Cl3NO3/c5-4(6,7)3(11)8-1-2(9)10/h1H2,(H,8,11)(H,9,10)/i1D/t1-/m0/s1
InChIKeyKATCELVJLDODSG-YUYPMLDFSA-N
MW221.45 g/mol
LogP0.56
Rot. Bonds2

About (2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid

(2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid (PubChem CID 134870395) has the molecular formula C4H4Cl3NO3 and a molecular weight of 221.45 g/mol. Its IUPAC name is (2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid
PubChem CID134870395
Molecular FormulaC4H4Cl3NO3
Molecular Weight221.45 g/mol
Exact Mass219.93
IUPAC Name(2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid
SMILES[2H][C@H](NC(=O)C(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C4H4Cl3NO3/c5-4(6,7)3(11)8-1-2(9)10/h1H2,(H,8,11)(H,9,10)/i1D/t1-/m0/s1
InChIKeyKATCELVJLDODSG-YUYPMLDFSA-N
XLogP0.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.45
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trichloro-N-[2-hydroxy-3-[(2,2,2-trichloroacetyl)amino]propyl]acetamide
CID 10937789
(2S)-2-deuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 138962729
2,2,2-trichloro-N-[2-[2-[(2,2,2-trichloroacetyl)amino]ethylsulfanyl]ethyl]acetamide
CID 23579838
2,2,2-trichloro-N-[(Z)-3-methylpent-2-enyl]acetamide
CID 10800362
2,2,2-trichloro-N-(2-methoxyethyl)acetamide
CID 4248140
2,2,2-trichloro-N-(5-hydroxypentyl)acetamide
CID 110839292
2-[(2,2,2-trichloroacetyl)amino]ethyl 2,2,2-trichloroacetate
CID 2726052
2,2,2-trichloro-N-dodecylacetamide
CID 4986291
2,2,2-trichloro-N-[3-[4-[3-[(2,2,2-trichloroacetyl)amino]propyl]piperazin-1-yl]propyl]acetamide
CID 5084928
2,2,2-trichloro-N-(piperazin-1-ylmethyl)acetamide
CID 82163280
2,2,2-trichloro-N-(2-chloroacetyl)acetamide
CID 154016680
2,2,2-trichloro-N-(3-ethenoxypropyl)acetamide
CID 87995485

Frequently Asked Questions

What is the IUPAC name of (2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid?
The IUPAC name of (2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid (CID 134870395) is (2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid.
What is the SMILES notation for (2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid?
The canonical SMILES for (2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid is [2H][C@H](NC(=O)C(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of (2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid?
The InChIKey is KATCELVJLDODSG-YUYPMLDFSA-N. The full InChI is InChI=1S/C4H4Cl3NO3/c5-4(6,7)3(11)8-1-2(9)10/h1H2,(H,8,11)(H,9,10)/i1D/t1-/m0/s1.
What are the key properties of (2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid?
(2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid has a molecular weight of 221.45 g/mol, XLogP of 0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-deuterio-2-[(2,2,2-trichloroacetyl)amino]acetic acid is sourced from PubChem (CID 134870395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).