ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate

C16H23NO4 — CID 3372562

IUPACethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)(C)C
InChIInChI=1S/C16H23NO4/c1-5-21-14(19)13(17-15(20)16(2,3)4)10-11-6-8-12(18)9-7-11/h6-9,13,18H,5,10H2,1-4H3,(H,17,20)
InChIKeyVDKNMFCRGUZIBS-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.03
Rot. Bonds5

About ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate

ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate (PubChem CID 3372562) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
PubChem CID3372562
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)(C)C
InChIInChI=1S/C16H23NO4/c1-5-21-14(19)13(17-15(20)16(2,3)4)10-11-6-8-12(18)9-7-11/h6-9,13,18H,5,10H2,1-4H3,(H,17,20)
InChIKeyVDKNMFCRGUZIBS-UHFFFAOYSA-N
XLogP2.03
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 2723594
ethyl 3-(4-hydroxyphenyl)-2-[(2-iodoacetyl)amino]propanoate
CID 168727157
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
ethyl 3-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 11131238
ethyl (2S)-3-(4-hydroxyphenyl)-2-(2,2,2-trifluoroethylamino)propanoate
CID 101384304
ethyl (2S)-2-[[2-(4-hydroxyphenoxy)acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 70496078
ethyl (2S)-2-[[(2R,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 7073375
(3S)-3-amino-4-[[(2S)-1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635998
methyl (2R)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoate
CID 175334706
2-[[1-ethoxy-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 68842473
ethyl 2-(3,3-diphenylpropanoylamino)-3-(4-hydroxyphenyl)propanoate
CID 18468105
ethyl (2S)-2-[(2,6-difluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 66843057

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate (CID 3372562) is ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate is CCOC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate?
The InChIKey is VDKNMFCRGUZIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-21-14(19)13(17-15(20)16(2,3)4)10-11-6-8-12(18)9-7-11/h6-9,13,18H,5,10H2,1-4H3,(H,17,20).
What are the key properties of ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate?
ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate has a molecular weight of 293.36 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 3372562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).