[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

C24H29FN2O6 — CID 55925850

IUPAC[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)NCc2ccc(C)c(F)c2)C(C)C)c1
InChIInChI=1S/C24H29FN2O6/c1-14(2)22(27-23(29)17-9-18(31-4)11-19(10-17)32-5)24(30)33-13-21(28)26-12-16-7-6-15(3)20(25)8-16/h6-11,14,22H,12-13H2,1-5H3,(H,26,28)(H,27,29)/t22-/m0/s1
InChIKeyHPMQBZDYKFYYAV-QFIPXVFZSA-N
MW460.50 g/mol
LogP2.77
Rot. Bonds10

About [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55925850) has the molecular formula C24H29FN2O6 and a molecular weight of 460.50 g/mol. Its IUPAC name is [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55925850
Molecular FormulaC24H29FN2O6
Molecular Weight460.50 g/mol
Exact Mass460.20
IUPAC Name[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)NCc2ccc(C)c(F)c2)C(C)C)c1
InChIInChI=1S/C24H29FN2O6/c1-14(2)22(27-23(29)17-9-18(31-4)11-19(10-17)32-5)24(30)33-13-21(28)26-12-16-7-6-15(3)20(25)8-16/h6-11,14,22H,12-13H2,1-5H3,(H,26,28)(H,27,29)/t22-/m0/s1
InChIKeyHPMQBZDYKFYYAV-QFIPXVFZSA-N
XLogP2.77
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate 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

[2-(4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306175
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 3661516
N-[1-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 71906134
(4-methoxyphenyl)methyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 16577363
2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 42161531
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2582782
N-[1-[(2,3-dimethyl-1H-indol-5-yl)methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 60590623
N-[1-[3-(4-chlorophenyl)propylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 60612832
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 3-methyl-2-[(4-methylbenzoyl)amino]butanoate
CID 3879727
[2-(3,5-dimethoxyanilino)-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 2583030
N-[1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 42704068
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516189

Frequently Asked Questions

What is the IUPAC name of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (CID 55925850) is [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is COc1cc(OC)cc(C(=O)N[C@H](C(=O)OCC(=O)NCc2ccc(C)c(F)c2)C(C)C)c1.
What is the InChIKey of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is HPMQBZDYKFYYAV-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29FN2O6/c1-14(2)22(27-23(29)17-9-18(31-4)11-19(10-17)32-5)24(30)33-13-21(28)26-12-16-7-6-15(3)20(25)8-16/h6-11,14,22H,12-13H2,1-5H3,(H,26,28)(H,27,29)/t22-/m0/s1.
What are the key properties of [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 460.50 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55925850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).