methyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate

C22H27NO6 — CID 28631989

IUPACmethyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC
InChIInChI=1S/C22H27NO6/c1-7-17(29-18-10-8-9-13(2)14(18)3)21(24)23-16-12-20(27-5)19(26-4)11-15(16)22(25)28-6/h8-12,17H,7H2,1-6H3,(H,23,24)/t17-/m0/s1
InChIKeyIWSGQLAIQGPRTR-KRWDZBQOSA-N
MW401.46 g/mol
LogP3.90
Rot. Bonds8

About methyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate (PubChem CID 28631989) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate
PubChem CID28631989
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Namemethyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC
InChIInChI=1S/C22H27NO6/c1-7-17(29-18-10-8-9-13(2)14(18)3)21(24)23-16-12-20(27-5)19(26-4)11-15(16)22(25)28-6/h8-12,17H,7H2,1-6H3,(H,23,24)/t17-/m0/s1
InChIKeyIWSGQLAIQGPRTR-KRWDZBQOSA-N
XLogP3.90
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate
CID 92671843
(2S)-N-(2,4-dimethoxyphenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 93486925
N-(3,4-dimethoxyphenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 43910432
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 28567804
methyl 2-[2-(4-tert-butylphenoxy)butanoylamino]-4,5-dimethoxybenzoate
CID 132668747
methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate
CID 30396160
2-(2,3-dimethylphenoxy)-N-(2,6-dimethylphenyl)butanamide
CID 46770326
(2S)-2-(2,3-dimethylphenoxy)-N-(2-methoxy-5-nitrophenyl)butanamide
CID 30393331
methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate
CID 94019615
2-[2-(2,3-dimethylphenoxy)butanoylamino]benzamide
CID 53284462
(2S)-2-(2,3-dimethylphenoxy)-N-(2-methylsulfanylphenyl)butanamide
CID 28577689
2-(2,3-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 46763608

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate (CID 28631989) is methyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate is CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1cc(OC)c(OC)cc1C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is IWSGQLAIQGPRTR-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27NO6/c1-7-17(29-18-10-8-9-13(2)14(18)3)21(24)23-16-12-20(27-5)19(26-4)11-15(16)22(25)28-6/h8-12,17H,7H2,1-6H3,(H,23,24)/t17-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 401.46 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 28631989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).