3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid

C12H12Cl3NO5 — CID 43238726

IUPAC3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid
SMILESCC(O)C(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H12Cl3NO5/c1-5(17)11(12(19)20)16-10(18)4-21-9-3-7(14)6(13)2-8(9)15/h2-3,5,11,17H,4H2,1H3,(H,16,18)(H,19,20)
InChIKeyPBYIZGZBKPZZTO-UHFFFAOYSA-N
MW356.59 g/mol
LogP1.98
Rot. Bonds6

About 3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid

3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid (PubChem CID 43238726) has the molecular formula C12H12Cl3NO5 and a molecular weight of 356.59 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid
PubChem CID43238726
Molecular FormulaC12H12Cl3NO5
Molecular Weight356.59 g/mol
Exact Mass354.98
IUPAC Name3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid
SMILESCC(O)C(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H12Cl3NO5/c1-5(17)11(12(19)20)16-10(18)4-21-9-3-7(14)6(13)2-8(9)15/h2-3,5,11,17H,4H2,1H3,(H,16,18)(H,19,20)
InChIKeyPBYIZGZBKPZZTO-UHFFFAOYSA-N
XLogP1.98
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.59
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
CID 54991090
methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate
CID 22294441
(2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964738
(2S,3R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964843
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
N-[(2S)-2-hydroxypropyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 83030457
3-hydroxy-2-[[2-(2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 43238739
(2S,3R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964349
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 79011222
2-[[2-(3,5-dimethylphenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 43238738
(2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
CID 107833784

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid (CID 43238726) is 3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid is CC(O)C(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid?
The InChIKey is PBYIZGZBKPZZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl3NO5/c1-5(17)11(12(19)20)16-10(18)4-21-9-3-7(14)6(13)2-8(9)15/h2-3,5,11,17H,4H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid?
3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid has a molecular weight of 356.59 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid is sourced from PubChem (CID 43238726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).