dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate

C22H25NO6 — CID 92683584

IUPACdimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)c1
InChIInChI=1S/C22H25NO6/c1-12-9-13(2)14(3)19(10-12)29-15(4)20(24)23-18-11-16(21(25)27-5)7-8-17(18)22(26)28-6/h7-11,15H,1-6H3,(H,23,24)/t15-/m0/s1
InChIKeyPYHXNBRBUKPOJH-HNNXBMFYSA-N
MW399.44 g/mol
LogP3.59
Rot. Bonds6

About dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate

dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate (PubChem CID 92683584) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate
PubChem CID92683584
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Namedimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)c1
InChIInChI=1S/C22H25NO6/c1-12-9-13(2)14(3)19(10-12)29-15(4)20(24)23-18-11-16(21(25)27-5)7-8-17(18)22(26)28-6/h7-11,15H,1-6H3,(H,23,24)/t15-/m0/s1
InChIKeyPYHXNBRBUKPOJH-HNNXBMFYSA-N
XLogP3.59
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate with MolForge

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Related Compounds

methyl 4,5-dimethoxy-2-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate
CID 132763636
dimethyl 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate
CID 1358412
methyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate
CID 43885235
dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate
CID 5004355
methyl 2-chloro-5-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzoate
CID 28578411
(2R)-N-(2,5-dimethoxyphenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 30397117
methyl 3-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 2122611
dimethyl 2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]benzene-1,4-dicarboxylate
CID 92671843
N-propan-2-yl-2-[[(2R)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzamide
CID 28580606
dimethyl 2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzene-1,4-dicarboxylate
CID 100593851
(2S)-N-(3-chloro-2-methylphenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 92680538
N-(2,4-dichlorophenyl)-2-(2,3,5-trimethylphenoxy)propanamide
CID 46770459

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate (CID 92683584) is dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)[C@H](C)Oc2cc(C)cc(C)c2C)c1.
What is the InChIKey of dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate?
The InChIKey is PYHXNBRBUKPOJH-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25NO6/c1-12-9-13(2)14(3)19(10-12)29-15(4)20(24)23-18-11-16(21(25)27-5)7-8-17(18)22(26)28-6/h7-11,15H,1-6H3,(H,23,24)/t15-/m0/s1.
What are the key properties of dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate?
dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate has a molecular weight of 399.44 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 92683584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).