ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate

C22H27NO4 — CID 28569462

IUPACethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2cc(C)ccc2C)c(C)c1
InChIInChI=1S/C22H27NO4/c1-6-19(27-20-12-14(3)8-9-15(20)4)21(24)23-18-11-10-17(13-16(18)5)22(25)26-7-2/h8-13,19H,6-7H2,1-5H3,(H,23,24)/t19-/m0/s1
InChIKeyXTSUMRNQFHJESP-IBGZPJMESA-N
MW369.46 g/mol
LogP4.58
Rot. Bonds7

About ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate

ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate (PubChem CID 28569462) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate
PubChem CID28569462
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nameethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2cc(C)ccc2C)c(C)c1
InChIInChI=1S/C22H27NO4/c1-6-19(27-20-12-14(3)8-9-15(20)4)21(24)23-18-11-10-17(13-16(18)5)22(25)26-7-2/h8-13,19H,6-7H2,1-5H3,(H,23,24)/t19-/m0/s1
InChIKeyXTSUMRNQFHJESP-IBGZPJMESA-N
XLogP4.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate
CID 28634266
ethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate
CID 92674298
methyl 4-chloro-3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
CID 99959839
(2R)-2-(2,4-dimethylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 99133066
ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate
CID 46771780
ethyl 4-[2-(2,4-dimethylphenoxy)propanoylamino]-3-methylbenzoate
CID 132653607
(2R)-2-(2,5-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 28635073
2-(2,5-dimethylphenoxy)butanehydrazide
CID 54792983
2-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzamide
CID 94020116
2-[2-(2,5-dimethylphenoxy)butanoylamino]benzamide
CID 46772808
ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate
CID 132654115
(2R)-2-(2,5-dimethylphenoxy)-N-(3,5-dimethylphenyl)butanamide
CID 92646353

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate (CID 28569462) is ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate is CCOC(=O)c1ccc(NC(=O)[C@H](CC)Oc2cc(C)ccc2C)c(C)c1.
What is the InChIKey of ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate?
The InChIKey is XTSUMRNQFHJESP-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27NO4/c1-6-19(27-20-12-14(3)8-9-15(20)4)21(24)23-18-11-10-17(13-16(18)5)22(25)26-7-2/h8-13,19H,6-7H2,1-5H3,(H,23,24)/t19-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate?
ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate has a molecular weight of 369.46 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate is sourced from PubChem (CID 28569462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).