ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate

C20H23NO4 — CID 92676557

IUPACethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1cccc(C)c1
InChIInChI=1S/C20H23NO4/c1-4-18(25-15-10-8-9-14(3)13-15)19(22)21-17-12-7-6-11-16(17)20(23)24-5-2/h6-13,18H,4-5H2,1-3H3,(H,21,22)/t18-/m0/s1
InChIKeyKRIYCXUAOMHZGR-SFHVURJKSA-N
MW341.41 g/mol
LogP3.97
Rot. Bonds7

About ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate

ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate (PubChem CID 92676557) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
PubChem CID92676557
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1cccc(C)c1
InChIInChI=1S/C20H23NO4/c1-4-18(25-15-10-8-9-14(3)13-15)19(22)21-17-12-7-6-11-16(17)20(23)24-5-2/h6-13,18H,4-5H2,1-3H3,(H,21,22)/t18-/m0/s1
InChIKeyKRIYCXUAOMHZGR-SFHVURJKSA-N
XLogP3.97
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzoate
CID 42083002
ethyl 2-[[(2S)-2-(3-methoxyphenoxy)butanoyl]amino]benzoate
CID 30391174
2-(3-methylphenoxy)-N-naphthalen-1-ylbutanamide
CID 4928355
(2R)-2-(3-methylphenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 41177788
2-[[(2S)-2-(3,5-dimethylphenoxy)butanoyl]amino]benzamide
CID 99133293
ethyl 2-chloro-5-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate
CID 99954884
2-[2-(3-methylphenoxy)butanoylamino]-N-prop-2-enylbenzamide
CID 4928581
2-(3-methylphenoxy)-N-[2-(piperidine-1-carbonyl)phenyl]butanamide
CID 4928588
(2S)-N-[2-(azepane-1-carbonyl)phenyl]-2-(3-methylphenoxy)butanamide
CID 92947905
(2R)-2-(3-methylphenoxy)-N-(2-phenoxyphenyl)butanamide
CID 28573798
methyl 2-[2-(3-chlorophenoxy)butanoylamino]benzoate
CID 43904326
ethyl 2-[2-(3,5-dimethylphenoxy)propanoylamino]benzoate
CID 17034409

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate (CID 92676557) is ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1cccc(C)c1.
What is the InChIKey of ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate?
The InChIKey is KRIYCXUAOMHZGR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO4/c1-4-18(25-15-10-8-9-14(3)13-15)19(22)21-17-12-7-6-11-16(17)20(23)24-5-2/h6-13,18H,4-5H2,1-3H3,(H,21,22)/t18-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate?
ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate has a molecular weight of 341.41 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-2-(3-methylphenoxy)butanoyl]amino]benzoate is sourced from PubChem (CID 92676557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).