3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid

C8H12Cl3NO3 — CID 21402667

IUPAC3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)C(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C8H12Cl3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyPRONEZRYTGSNMT-UHFFFAOYSA-N
MW276.55 g/mol
LogP1.97
Rot. Bonds4

About 3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid

3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid (PubChem CID 21402667) has the molecular formula C8H12Cl3NO3 and a molecular weight of 276.55 g/mol. Its IUPAC name is 3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid
PubChem CID21402667
Molecular FormulaC8H12Cl3NO3
Molecular Weight276.55 g/mol
Exact Mass274.99
IUPAC Name3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)C(Cl)(Cl)Cl)C(=O)O
InChIInChI=1S/C8H12Cl3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyPRONEZRYTGSNMT-UHFFFAOYSA-N
XLogP1.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.55
LogP ≤ 51.97
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-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S,3S)-2-[(2-methoxy-2-methylpropanoyl)amino]-3-methylpentanoic acid
CID 103018390
(2S,3S)-3-methyl-2-(2-methylpropanoylamino)pentanoic acid
CID 30050139
(2S)-2-(2-ethylbutanoylamino)-3-methylpentanoic acid
CID 61173595
(2S,3S)-2-(3,3-dimethylbutanoylamino)-3-methylpentanoic acid
CID 30077393
2-(1-chloroethoxycarbonylamino)-3-methylpentanoic acid
CID 155070287
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
2-[(2-fluoroacetyl)amino]-3-methylpentanoic acid
CID 139416074
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257
(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87795968
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
2-(2-aminobutanoylamino)-3-methylpentanoic acid
CID 3625226

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid (CID 21402667) is 3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid is CCC(C)C(NC(=O)C(Cl)(Cl)Cl)C(=O)O.
What is the InChIKey of 3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid?
The InChIKey is PRONEZRYTGSNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl3NO3/c1-3-4(2)5(6(13)14)12-7(15)8(9,10)11/h4-5H,3H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of 3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid?
3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid has a molecular weight of 276.55 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2,2,2-trichloroacetyl)amino]pentanoic acid is sourced from PubChem (CID 21402667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).