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

C11H10Cl3NO5 — CID 107833784

IUPAC(2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H10Cl3NO5/c12-5-1-7(14)9(2-6(5)13)20-4-10(17)15-3-8(16)11(18)19/h1-2,8,16H,3-4H2,(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyDQBRAFMOCQHDED-QMMMGPOBSA-N
MW342.56 g/mol
LogP1.59
Rot. Bonds6

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

(2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid (PubChem CID 107833784) has the molecular formula C11H10Cl3NO5 and a molecular weight of 342.56 g/mol. Its IUPAC name is (2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
PubChem CID107833784
Molecular FormulaC11H10Cl3NO5
Molecular Weight342.56 g/mol
Exact Mass340.96
IUPAC Name(2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)NC[C@H](O)C(=O)O
InChIInChI=1S/C11H10Cl3NO5/c12-5-1-7(14)9(2-6(5)13)20-4-10(17)15-3-8(16)11(18)19/h1-2,8,16H,3-4H2,(H,15,17)(H,18,19)/t8-/m0/s1
InChIKeyDQBRAFMOCQHDED-QMMMGPOBSA-N
XLogP1.59
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.56
LogP ≤ 51.59
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

N-[(2S)-2-hydroxypropyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 83030457
N-(2,3-dihydroxypropyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 66176024
(2S)-3-[[2-(4-bromo-2-chlorophenoxy)acetyl]amino]-2-hydroxypropanoic acid
CID 107833666
N-[(2R)-2-(ethylamino)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride
CID 120653226
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-2-hydroxypropanoic acid
CID 66168097
(2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
CID 54991090
3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid
CID 43238726
(2S)-3-[[2-(2,4-difluorophenoxy)acetyl]amino]-2-hydroxypropanoic acid
CID 107833775
N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 2454817
2-(2,5-dichlorophenoxy)-N-(2-hydroxypropyl)acetamide
CID 43394146
(2S)-2-hydroxy-3-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]propanoic acid
CID 107832946
4-[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]-2-hydroxybutanoic acid
CID 107831753

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid?
The IUPAC name of (2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid (CID 107833784) is (2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid is O=C(COc1cc(Cl)c(Cl)cc1Cl)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid?
The InChIKey is DQBRAFMOCQHDED-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10Cl3NO5/c12-5-1-7(14)9(2-6(5)13)20-4-10(17)15-3-8(16)11(18)19/h1-2,8,16H,3-4H2,(H,15,17)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid?
(2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid has a molecular weight of 342.56 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid is sourced from PubChem (CID 107833784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).