ethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate

C21H25NO4 — CID 94018798

IUPACethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)cc1
InChIInChI=1S/C21H25NO4/c1-5-25-21(24)16-10-12-17(13-11-16)22-20(23)15(4)26-19-9-7-6-8-18(19)14(2)3/h6-15H,5H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeyMIMTUGVREBOAGS-HNNXBMFYSA-N
MW355.43 g/mol
LogP4.39
Rot. Bonds7

About ethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate

ethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate (PubChem CID 94018798) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
PubChem CID94018798
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)cc1
InChIInChI=1S/C21H25NO4/c1-5-25-21(24)16-10-12-17(13-11-16)22-20(23)15(4)26-19-9-7-6-8-18(19)14(2)3/h6-15H,5H2,1-4H3,(H,22,23)/t15-/m0/s1
InChIKeyMIMTUGVREBOAGS-HNNXBMFYSA-N
XLogP4.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[(2S)-2-(2-methoxyphenoxy)propanoyl]amino]benzoate
CID 42082114
ethyl 4-[2-(5-methyl-2-propan-2-ylphenoxy)propanoylamino]benzoate
CID 133162806
(2S)-N-(4-ethylphenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 38017067
ethyl 3-chloro-4-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 99957135
ethyl 2-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 93487292
ethyl 2-[[(2R)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate
CID 93487291
ethyl 4-[(2-propan-2-ylphenyl)carbamoylamino]benzoate
CID 108991621
N-(4-propan-2-yloxyphenyl)-2-(2-propan-2-ylphenoxy)propanamide
CID 43907362
(2R)-N-(4-acetylphenyl)-2-(2-ethoxyphenoxy)propanamide
CID 7840850
ethyl 4-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzoate
CID 837427
(2S)-N-(4-acetylphenyl)-2-(2-ethoxyphenoxy)propanamide
CID 7840848
ethyl 4-[[(2S)-2-(3,4-dimethylphenoxy)propanoyl]amino]benzoate
CID 889850

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate (CID 94018798) is ethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H](C)Oc2ccccc2C(C)C)cc1.
What is the InChIKey of ethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate?
The InChIKey is MIMTUGVREBOAGS-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-5-25-21(24)16-10-12-17(13-11-16)22-20(23)15(4)26-19-9-7-6-8-18(19)14(2)3/h6-15H,5H2,1-4H3,(H,22,23)/t15-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate?
ethyl 4-[[(2S)-2-(2-propan-2-ylphenoxy)propanoyl]amino]benzoate has a molecular weight of 355.43 g/mol, XLogP of 4.39, 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-propan-2-ylphenoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 94018798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).