[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate

C23H29NO6 — CID 9440533

IUPAC[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)cc1OC
InChIInChI=1S/C23H29NO6/c1-13(2)16-10-8-9-14(3)21(16)24-22(25)15(4)30-23(26)17-11-19(28-6)20(29-7)12-18(17)27-5/h8-13,15H,1-7H3,(H,24,25)/t15-/m1/s1
InChIKeyBNZPSJHXHGJSNU-OAHLLOKOSA-N
MW415.49 g/mol
LogP4.33
Rot. Bonds8

About [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate

[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate (PubChem CID 9440533) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
PubChem CID9440533
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
SMILESCOc1cc(OC)c(C(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)cc1OC
InChIInChI=1S/C23H29NO6/c1-13(2)16-10-8-9-14(3)21(16)24-22(25)15(4)30-23(26)17-11-19(28-6)20(29-7)12-18(17)27-5/h8-13,15H,1-7H3,(H,24,25)/t15-/m1/s1
InChIKeyBNZPSJHXHGJSNU-OAHLLOKOSA-N
XLogP4.33
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-3-methylbenzoate
CID 8815137
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194642
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7568140
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681279
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8968551
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 46611105
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777184
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2,4,5-trimethoxybenzoate
CID 8650363
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648436
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 7891029
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 2479720
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 8631521

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
The IUPAC name of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate (CID 9440533) is [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate.
What is the SMILES notation for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
The canonical SMILES for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate is COc1cc(OC)c(C(=O)O[C@H](C)C(=O)Nc2c(C)cccc2C(C)C)cc1OC.
What is the InChIKey of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
The InChIKey is BNZPSJHXHGJSNU-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H29NO6/c1-13(2)16-10-8-9-14(3)21(16)24-22(25)15(4)30-23(26)17-11-19(28-6)20(29-7)12-18(17)27-5/h8-13,15H,1-7H3,(H,24,25)/t15-/m1/s1.
What are the key properties of [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate?
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate has a molecular weight of 415.49 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate is sourced from PubChem (CID 9440533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).