methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate

C14H16Cl3NO4 — CID 22294441

IUPACmethyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(C)C
InChIInChI=1S/C14H16Cl3NO4/c1-7(2)13(14(20)21-3)18-12(19)6-22-11-5-9(16)8(15)4-10(11)17/h4-5,7,13H,6H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyXPLZYWMKQNYWTF-ZDUSSCGKSA-N
MW368.64 g/mol
LogP3.34
Rot. Bonds6

About methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate (PubChem CID 22294441) has the molecular formula C14H16Cl3NO4 and a molecular weight of 368.64 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate
PubChem CID22294441
Molecular FormulaC14H16Cl3NO4
Molecular Weight368.64 g/mol
Exact Mass367.01
IUPAC Namemethyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(C)C
InChIInChI=1S/C14H16Cl3NO4/c1-7(2)13(14(20)21-3)18-12(19)6-22-11-5-9(16)8(15)4-10(11)17/h4-5,7,13H,6H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyXPLZYWMKQNYWTF-ZDUSSCGKSA-N
XLogP3.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.64
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-(2-chloro-5-methylphenoxy)acetyl]amino]-3-methylbutanoate
CID 17393717
methyl 2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-methylbutanoate
CID 43423967
3-hydroxy-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoic acid
CID 43238726
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43404158
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
(2R)-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
CID 54991090
methyl 2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 43406193
N-[(2S)-2-hydroxypropyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 83030457
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 7999915
2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]oxyacetamide
CID 112550685
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 7832863

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate (CID 22294441) is methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate is COC(=O)[C@@H](NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate?
The InChIKey is XPLZYWMKQNYWTF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16Cl3NO4/c1-7(2)13(14(20)21-3)18-12(19)6-22-11-5-9(16)8(15)4-10(11)17/h4-5,7,13H,6H2,1-3H3,(H,18,19)/t13-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate has a molecular weight of 368.64 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]butanoate is sourced from PubChem (CID 22294441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).