ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate

C21H25NO4 — CID 30397857

IUPACethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=O)[C@H](C)Oc2cccc(C)c2C)c1
InChIInChI=1S/C21H25NO4/c1-6-25-21(24)17-11-10-14(3)18(12-17)22-20(23)16(5)26-19-9-7-8-13(2)15(19)4/h7-12,16H,6H2,1-5H3,(H,22,23)/t16-/m0/s1
InChIKeyZIENXMBRKUFOLC-INIZCTEOSA-N
MW355.43 g/mol
LogP4.19
Rot. Bonds6

About ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate

ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate (PubChem CID 30397857) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate
PubChem CID30397857
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=O)[C@H](C)Oc2cccc(C)c2C)c1
InChIInChI=1S/C21H25NO4/c1-6-25-21(24)17-11-10-14(3)18(12-17)22-20(23)16(5)26-19-9-7-8-13(2)15(19)4/h7-12,16H,6H2,1-5H3,(H,22,23)/t16-/m0/s1
InChIKeyZIENXMBRKUFOLC-INIZCTEOSA-N
XLogP4.19
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[[(2S)-2-(2-ethylphenoxy)propanoyl]amino]-4-methylbenzoate
CID 92646434
(2S)-2-(2,3-dimethylphenoxy)-N-(2,3-dimethylphenyl)propanamide
CID 28574303
ethyl 3-[2-(4-chloro-3-methylphenoxy)propanoylamino]-4-methylbenzoate
CID 132656492
ethyl 3-[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8890418
ethyl 2-chloro-5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzoate
CID 30400702
N-(4-amino-2-methylphenyl)-2-(2,3-dimethylphenoxy)propanamide
CID 16790293
ethyl 4-methyl-3-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzoate
CID 100769371
(2S)-2-(2,3-dimethylphenoxy)-N-(2-ethylsulfanylphenyl)propanamide
CID 94027584
hexyl 4-[2-(2,3-dimethylphenoxy)propanoylamino]benzoate
CID 53266719
ethyl 4-[2-(2,4-dimethylphenoxy)propanoylamino]-3-methylbenzoate
CID 132653607
ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate
CID 132654115
ethyl 3-[[(2R)-2-(2,5-dimethylphenoxy)propanoyl]amino]benzoate
CID 95078439

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate?
The IUPAC name of ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate (CID 30397857) is ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(NC(=O)[C@H](C)Oc2cccc(C)c2C)c1.
What is the InChIKey of ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate?
The InChIKey is ZIENXMBRKUFOLC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25NO4/c1-6-25-21(24)17-11-10-14(3)18(12-17)22-20(23)16(5)26-19-9-7-8-13(2)15(19)4/h7-12,16H,6H2,1-5H3,(H,22,23)/t16-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate?
ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate has a molecular weight of 355.43 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate is sourced from PubChem (CID 30397857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).