[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

C22H26ClNO5 — CID 7681279

IUPAC[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)cc(Cl)c1OC
InChIInChI=1S/C22H26ClNO5/c1-12(2)16-9-7-8-13(3)19(16)24-21(25)14(4)29-22(26)15-10-17(23)20(28-6)18(11-15)27-5/h7-12,14H,1-6H3,(H,24,25)/t14-/m0/s1
InChIKeyUBPZQHMQWDMBMF-AWEZNQCLSA-N
MW419.91 g/mol
LogP4.97
Rot. Bonds7

About [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate

[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 7681279) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID7681279
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)cc(Cl)c1OC
InChIInChI=1S/C22H26ClNO5/c1-12(2)16-9-7-8-13(3)19(16)24-21(25)14(4)29-22(26)15-10-17(23)20(28-6)18(11-15)27-5/h7-12,14H,1-6H3,(H,24,25)/t14-/m0/s1
InChIKeyUBPZQHMQWDMBMF-AWEZNQCLSA-N
XLogP4.97
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate with MolForge

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Related Compounds

[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 8853707
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681238
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194642
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
CID 9440533
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681280
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362863
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681304
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362872
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 6-chloropyridine-3-carboxylate
CID 8017637
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777184
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-(2-methylpropoxy)benzoate
CID 46624157
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952640

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate (CID 7681279) is [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)O[C@@H](C)C(=O)Nc2c(C)cccc2C(C)C)cc(Cl)c1OC.
What is the InChIKey of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is UBPZQHMQWDMBMF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-12(2)16-9-7-8-13(3)19(16)24-21(25)14(4)29-22(26)15-10-17(23)20(28-6)18(11-15)27-5/h7-12,14H,1-6H3,(H,24,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate?
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 419.91 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 7681279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).