(2S)-2-methyl-N-(2-methylphenyl)-2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]butanamide

C21H23Cl3N2O3 — CID 41165177

IUPAC(2S)-2-methyl-N-(2-methylphenyl)-2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]butanamide
SMILESCC[C@](C)(NC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Nc1ccccc1C
InChIInChI=1S/C21H23Cl3N2O3/c1-5-21(4,20(28)25-17-9-7-6-8-12(17)2)26-19(27)13(3)29-18-11-15(23)14(22)10-16(18)24/h6-11,13H,5H2,1-4H3,(H,25,28)(H,26,27)/t13-,21-/m0/s1
InChIKeyNNBGAHBNUFDBGX-ZSEKCTLFSA-N
MW457.79 g/mol
LogP5.65
Rot. Bonds7

About (2S)-2-methyl-N-(2-methylphenyl)-2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]butanamide

(2S)-2-methyl-N-(2-methylphenyl)-2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]butanamide (PubChem CID 41165177) has the molecular formula C21H23Cl3N2O3 and a molecular weight of 457.79 g/mol. Its IUPAC name is (2S)-2-methyl-N-(2-methylphenyl)-2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-2-methyl-N-(2-methylphenyl)-2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]butanamide
PubChem CID41165177
Molecular FormulaC21H23Cl3N2O3
Molecular Weight457.79 g/mol
Exact Mass456.08
IUPAC Name(2S)-2-methyl-N-(2-methylphenyl)-2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]butanamide
SMILESCC[C@](C)(NC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Nc1ccccc1C
InChIInChI=1S/C21H23Cl3N2O3/c1-5-21(4,20(28)25-17-9-7-6-8-12(17)2)26-19(27)13(3)29-18-11-15(23)14(22)10-16(18)24/h6-11,13H,5H2,1-4H3,(H,25,28)(H,26,27)/t13-,21-/m0/s1
InChIKeyNNBGAHBNUFDBGX-ZSEKCTLFSA-N
XLogP5.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.79
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-methyl-N-(2-methylphenyl)-2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]carbamate
CID 142869168
ethyl 2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]benzoate
CID 1019527
2-[2-(2,3-dichlorophenoxy)propanoylamino]-2-methylbutanoic acid
CID 119199788
methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
CID 4645599
2-[2-(2-chloro-4-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
CID 119199599
2-(2-amino-4,5-dichlorophenoxy)-N-(2-methylbutan-2-yl)propanamide
CID 107497904
2-[2-(2-bromophenoxy)propanoylamino]-2-methylbutanoic acid
CID 119199829
2-(4-chloro-3,5-dimethylphenoxy)-N-(2-methylphenyl)propanamide
CID 19191588
2-(3,5-dichlorophenoxy)-N-(2-methylphenyl)propanamide
CID 112778065
(2R)-2-(2,4-dichlorophenoxy)-N-(2-ethylphenyl)propanamide
CID 785428
ethyl 3-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
CID 3272720
N-(4-chloro-2,5-dimethoxyphenyl)-2-(2,3-dimethylphenoxy)propanamide
CID 46771651

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-N-(2-methylphenyl)-2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]butanamide?
The IUPAC name of (2S)-2-methyl-N-(2-methylphenyl)-2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]butanamide (CID 41165177) is (2S)-2-methyl-N-(2-methylphenyl)-2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]butanamide.
What is the SMILES notation for (2S)-2-methyl-N-(2-methylphenyl)-2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]butanamide?
The canonical SMILES for (2S)-2-methyl-N-(2-methylphenyl)-2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]butanamide is CC[C@](C)(NC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Nc1ccccc1C.
What is the InChIKey of (2S)-2-methyl-N-(2-methylphenyl)-2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]butanamide?
The InChIKey is NNBGAHBNUFDBGX-ZSEKCTLFSA-N. The full InChI is InChI=1S/C21H23Cl3N2O3/c1-5-21(4,20(28)25-17-9-7-6-8-12(17)2)26-19(27)13(3)29-18-11-15(23)14(22)10-16(18)24/h6-11,13H,5H2,1-4H3,(H,25,28)(H,26,27)/t13-,21-/m0/s1.
What are the key properties of (2S)-2-methyl-N-(2-methylphenyl)-2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]butanamide?
(2S)-2-methyl-N-(2-methylphenyl)-2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]butanamide has a molecular weight of 457.79 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-N-(2-methylphenyl)-2-[[(2S)-2-(2,4,5-trichlorophenoxy)propanoyl]amino]butanamide is sourced from PubChem (CID 41165177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).