[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

C26H34N2O6 — CID 55926803

IUPAC[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)OC(C)C(=O)Nc2c(C)cc(C)cc2C)C(C)C)c1
InChIInChI=1S/C26H34N2O6/c1-14(2)22(27-25(30)19-11-20(32-7)13-21(12-19)33-8)26(31)34-18(6)24(29)28-23-16(4)9-15(3)10-17(23)5/h9-14,18,22H,1-8H3,(H,27,30)(H,28,29)/t18?,22-/m0/s1
InChIKeyISGHASZWCFJVGL-YSYXNDDBSA-N
MW470.57 g/mol
LogP3.95
Rot. Bonds9

About [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 55926803) has the molecular formula C26H34N2O6 and a molecular weight of 470.57 g/mol. Its IUPAC name is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
PubChem CID55926803
Molecular FormulaC26H34N2O6
Molecular Weight470.57 g/mol
Exact Mass470.24
IUPAC Name[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)OC(C)C(=O)Nc2c(C)cc(C)cc2C)C(C)C)c1
InChIInChI=1S/C26H34N2O6/c1-14(2)22(27-25(30)19-11-20(32-7)13-21(12-19)33-8)26(31)34-18(6)24(29)28-23-16(4)9-15(3)10-17(23)5/h9-14,18,22H,1-8H3,(H,27,30)(H,28,29)/t18?,22-/m0/s1
InChIKeyISGHASZWCFJVGL-YSYXNDDBSA-N
XLogP3.95
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8848255
N-[1-(2,4-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 43009203
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8952507
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 3661516
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoate
CID 18276104
N-[1-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 75440136
3-amino-5-methoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 78984369
[2-(4-methylanilino)-2-oxoethyl] 2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 55306175
ethyl (6S)-2-[[(2S)-2-[(2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoyl]oxypropanoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 98363971
2-methylprop-2-enyl (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate
CID 42161531
methyl 2-[(3,5-dimethoxybenzoyl)amino]-3-hydroxybutanoate
CID 85159268
N-[(2S)-1-(3,5-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 34169078

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate (CID 55926803) is [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is COc1cc(OC)cc(C(=O)N[C@H](C(=O)OC(C)C(=O)Nc2c(C)cc(C)cc2C)C(C)C)c1.
What is the InChIKey of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is ISGHASZWCFJVGL-YSYXNDDBSA-N. The full InChI is InChI=1S/C26H34N2O6/c1-14(2)22(27-25(30)19-11-20(32-7)13-21(12-19)33-8)26(31)34-18(6)24(29)28-23-16(4)9-15(3)10-17(23)5/h9-14,18,22H,1-8H3,(H,27,30)(H,28,29)/t18?,22-/m0/s1.
What are the key properties of [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate?
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 470.57 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 55926803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).