methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate

C20H23NO7 — CID 8729040

IUPACmethyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
SMILESCOC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C20H23NO7/c1-12(19(22)21-14-7-9-15(24-2)18(11-14)26-4)28-16-8-6-13(20(23)27-5)10-17(16)25-3/h6-12H,1-5H3,(H,21,22)/t12-/m0/s1
InChIKeyPJLHTGYRRTVCJH-LBPRGKRZSA-N
MW389.40 g/mol
LogP2.90
Rot. Bonds8

About methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate

methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate (PubChem CID 8729040) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
PubChem CID8729040
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Namemethyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
SMILESCOC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C20H23NO7/c1-12(19(22)21-14-7-9-15(24-2)18(11-14)26-4)28-16-8-6-13(20(23)27-5)10-17(16)25-3/h6-12H,1-5H3,(H,21,22)/t12-/m0/s1
InChIKeyPJLHTGYRRTVCJH-LBPRGKRZSA-N
XLogP2.90
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate with MolForge

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Related Compounds

methyl 4-[[(2S)-2-(2-methoxyphenoxy)propanoyl]amino]benzoate
CID 886076
methyl 3-methoxy-4-[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8729011
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2099281
methyl 3-methoxy-4-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]oxybenzoate
CID 24511790
N-(3,4-dimethoxyphenyl)-2-(3,5-dimethylphenoxy)propanamide
CID 24511211
(2R)-2-(4-acetyl-2-methoxyphenoxy)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 8730672
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 55418035
methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate
CID 89049425
(2R)-2-(4-chlorophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 2088418
(2R)-2-(2-bromo-4-chlorophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 8728140
methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate
CID 723990
(2S)-2-(2-bromo-4-fluorophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 8728755

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate?
The IUPAC name of methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate (CID 8729040) is methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate?
The canonical SMILES for methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate is COC(=O)c1ccc(O[C@@H](C)C(=O)Nc2ccc(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate?
The InChIKey is PJLHTGYRRTVCJH-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23NO7/c1-12(19(22)21-14-7-9-15(24-2)18(11-14)26-4)28-16-8-6-13(20(23)27-5)10-17(16)25-3/h6-12H,1-5H3,(H,21,22)/t12-/m0/s1.
What are the key properties of methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate?
methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate has a molecular weight of 389.40 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate is sourced from PubChem (CID 8729040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).