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

C22H27NO4 — CID 92674298

IUPACethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H](CC)Oc2cc(C)ccc2C)c1C
InChIInChI=1S/C22H27NO4/c1-6-19(27-20-13-14(3)11-12-15(20)4)21(24)23-18-10-8-9-17(16(18)5)22(25)26-7-2/h8-13,19H,6-7H2,1-5H3,(H,23,24)/t19-/m0/s1
InChIKeyRMJZBUYHNOQBKF-IBGZPJMESA-N
MW369.46 g/mol
LogP4.58
Rot. Bonds7

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

ethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate (PubChem CID 92674298) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is ethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate
PubChem CID92674298
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nameethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=O)[C@H](CC)Oc2cc(C)ccc2C)c1C
InChIInChI=1S/C22H27NO4/c1-6-19(27-20-13-14(3)11-12-15(20)4)21(24)23-18-10-8-9-17(16(18)5)22(25)26-7-2/h8-13,19H,6-7H2,1-5H3,(H,23,24)/t19-/m0/s1
InChIKeyRMJZBUYHNOQBKF-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

3-[2-(2,5-dimethylphenoxy)butanoylamino]-2-methylbenzamide
CID 53284293
ethyl 3-[2-(2,5-dimethylphenoxy)propanoylamino]-2-methylbenzoate
CID 132653597
2-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzamide
CID 94020116
2-[2-(2,5-dimethylphenoxy)butanoylamino]benzamide
CID 46772808
ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate
CID 28569462
N-(2-chlorophenyl)-2-(2,5-dimethylphenoxy)butanamide
CID 132760463
ethyl 2-chloro-4-[[(2R)-2-(2,5-dimethylphenoxy)butanoyl]amino]benzoate
CID 28636858
ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
CID 92676557
(2R)-2-(2,5-dimethylphenoxy)-N-(3-methylphenyl)butanamide
CID 93488050
(2S)-2-(2,5-dimethylphenoxy)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 28570801
methyl 3-[[(2R)-2-(3,4-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate
CID 94013322
(2R)-2-(2,5-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 28635073

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate (CID 92674298) is ethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=O)[C@H](CC)Oc2cc(C)ccc2C)c1C.
What is the InChIKey of ethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate?
The InChIKey is RMJZBUYHNOQBKF-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27NO4/c1-6-19(27-20-13-14(3)11-12-15(20)4)21(24)23-18-10-8-9-17(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 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate?
ethyl 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-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 3-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-2-methylbenzoate is sourced from PubChem (CID 92674298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).