dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate

C22H25NO6 — CID 92671843

IUPACdimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate
SMILESCC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C22H25NO6/c1-6-18(29-19-9-7-8-13(2)14(19)3)20(24)23-17-12-15(21(25)27-4)10-11-16(17)22(26)28-5/h7-12,18H,6H2,1-5H3,(H,23,24)/t18-/m1/s1
InChIKeyPTYRNZTZWIDGKL-GOSISDBHSA-N
MW399.44 g/mol
LogP3.67
Rot. Bonds7

About dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate (PubChem CID 92671843) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate
PubChem CID92671843
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Namedimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate
SMILESCC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
InChIInChI=1S/C22H25NO6/c1-6-18(29-19-9-7-8-13(2)14(19)3)20(24)23-17-12-15(21(25)27-4)10-11-16(17)22(26)28-5/h7-12,18H,6H2,1-5H3,(H,23,24)/t18-/m1/s1
InChIKeyPTYRNZTZWIDGKL-GOSISDBHSA-N
XLogP3.67
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

methyl 4-chloro-3-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzoate
CID 30396160
methyl 2-[[(2S)-2-(2,3-dimethylphenoxy)butanoyl]amino]-4,5-dimethoxybenzoate
CID 28631989
methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate
CID 43916305
methyl 2-[[(2S)-2-(2-methylphenoxy)butanoyl]amino]benzoate
CID 94019615
dimethyl 2-(2-naphthalen-2-yloxybutanoylamino)benzene-1,4-dicarboxylate
CID 43915556
2-(2,3-dimethylphenoxy)-N-(2,6-dimethylphenyl)butanamide
CID 46770326
(2S)-N-(2,4-dimethoxyphenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 93486925
2-[2-(2,3-dimethylphenoxy)butanoylamino]benzamide
CID 53284462
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 28567804
2-(2,3-dimethylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 46763608
(2S)-2-(2,3-dimethylphenoxy)-N-(2-methylsulfanylphenyl)butanamide
CID 28577689
(2R)-N-(2,6-diethylphenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 99955131

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate (CID 92671843) is dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate is CC[C@@H](Oc1cccc(C)c1C)C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC.
What is the InChIKey of dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is PTYRNZTZWIDGKL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25NO6/c1-6-18(29-19-9-7-8-13(2)14(19)3)20(24)23-17-12-15(21(25)27-4)10-11-16(17)22(26)28-5/h7-12,18H,6H2,1-5H3,(H,23,24)/t18-/m1/s1.
What are the key properties of dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 399.44 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 92671843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).