(2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid

C11H10Cl3NO4 — CID 54991090

IUPAC(2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H10Cl3NO4/c1-5(11(17)18)15-10(16)4-19-9-3-7(13)6(12)2-8(9)14/h2-3,5H,4H2,1H3,(H,15,16)(H,17,18)/t5-/m1/s1
InChIKeyBEDUIRRILKGNDG-RXMQYKEDSA-N
MW326.56 g/mol
LogP2.61
Rot. Bonds5

About (2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid

(2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid (PubChem CID 54991090) has the molecular formula C11H10Cl3NO4 and a molecular weight of 326.56 g/mol. Its IUPAC name is (2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
PubChem CID54991090
Molecular FormulaC11H10Cl3NO4
Molecular Weight326.56 g/mol
Exact Mass324.97
IUPAC Name(2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H10Cl3NO4/c1-5(11(17)18)15-10(16)4-19-9-3-7(13)6(12)2-8(9)14/h2-3,5H,4H2,1H3,(H,15,16)(H,17,18)/t5-/m1/s1
InChIKeyBEDUIRRILKGNDG-RXMQYKEDSA-N
XLogP2.61
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.56
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid
CID 43238726
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]propanoic acid
CID 43170839
N-[(2R)-1-methoxypropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 7832745
N-[(2S)-1-aminopropan-2-yl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride
CID 120509155
methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate
CID 22294441
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 7832863
N-[(2S)-2-hydroxypropyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 83030457
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]propanoic acid
CID 54991092
(2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
CID 107833784
N-[(1S)-1-thiophen-2-ylethyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 7918061
(2S)-2-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 746811
2-[[2-(3-chlorophenoxy)acetyl]amino]propanoic acid
CID 43239395

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid (CID 54991090) is (2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid is C[C@@H](NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid?
The InChIKey is BEDUIRRILKGNDG-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H10Cl3NO4/c1-5(11(17)18)15-10(16)4-19-9-3-7(13)6(12)2-8(9)14/h2-3,5H,4H2,1H3,(H,15,16)(H,17,18)/t5-/m1/s1.
What are the key properties of (2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid?
(2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid has a molecular weight of 326.56 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 54991090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).