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

C21H23NO6 — CID 28982159

IUPACdimethyl 5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@H](C)Oc2cccc(C)c2C)cc(C(=O)OC)c1
InChIInChI=1S/C21H23NO6/c1-12-7-6-8-18(13(12)2)28-14(3)19(23)22-17-10-15(20(24)26-4)9-16(11-17)21(25)27-5/h6-11,14H,1-5H3,(H,22,23)/t14-/m0/s1
InChIKeyFWJMSFSGYNFDPW-AWEZNQCLSA-N
MW385.42 g/mol
LogP3.28
Rot. Bonds6

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

dimethyl 5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzene-1,3-dicarboxylate (PubChem CID 28982159) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is dimethyl 5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzene-1,3-dicarboxylate
PubChem CID28982159
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Namedimethyl 5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)[C@H](C)Oc2cccc(C)c2C)cc(C(=O)OC)c1
InChIInChI=1S/C21H23NO6/c1-12-7-6-8-18(13(12)2)28-14(3)19(23)22-17-10-15(20(24)26-4)9-16(11-17)21(25)27-5/h6-11,14H,1-5H3,(H,22,23)/t14-/m0/s1
InChIKeyFWJMSFSGYNFDPW-AWEZNQCLSA-N
XLogP3.28
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dimethylphenoxy)-N-phenylpropanamide
CID 43909351
methyl 3-[2-(2,3,5-trimethylphenoxy)propanoylamino]benzoate
CID 43885235
(2S)-2-(2,3-dimethylphenoxy)-N-(3-propan-2-yloxyphenyl)propanamide
CID 38013113
dimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate
CID 2862436
dimethyl 5-[[(2S)-2-phenoxypropanoyl]amino]benzene-1,3-dicarboxylate
CID 1353243
(2S)-2-(2,3-dimethylphenoxy)-N-(2,3-dimethylphenyl)propanamide
CID 28574303
N-[3-(aminomethyl)phenyl]-2-(2,3-dimethylphenoxy)propanamide
CID 16793312
2-(2,3-dimethylphenoxy)-N-pyridin-3-ylpropanamide
CID 43875980
(2S)-N-(3-chloro-4-fluorophenyl)-2-(2,3-dimethylphenoxy)propanamide
CID 28631237
(2S)-2-(2-methylphenoxy)-N-[3-[[(2R)-2-(2-methylphenoxy)propanoyl]amino]phenyl]propanamide
CID 1019898
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide
CID 30384284
N-(2,6-difluorophenyl)-2-(2,3-dimethylphenoxy)propanamide
CID 43915329

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzene-1,3-dicarboxylate (CID 28982159) is dimethyl 5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)[C@H](C)Oc2cccc(C)c2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is FWJMSFSGYNFDPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23NO6/c1-12-7-6-8-18(13(12)2)28-14(3)19(23)22-17-10-15(20(24)26-4)9-16(11-17)21(25)27-5/h6-11,14H,1-5H3,(H,22,23)/t14-/m0/s1.
What are the key properties of dimethyl 5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 28982159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).