ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H23NO7 — CID 146286748

IUPACethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C16H23NO7/c1-5-23-14(21)12(17-15(22)24-16(2,3)4)13(20)9-6-7-10(18)11(19)8-9/h6-8,12-13,18-20H,5H2,1-4H3,(H,17,22)
InChIKeyWDRIAAIXZAIOSN-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.59
Rot. Bonds5

About ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 146286748) has the molecular formula C16H23NO7 and a molecular weight of 341.36 g/mol. Its IUPAC name is ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID146286748
Molecular FormulaC16H23NO7
Molecular Weight341.36 g/mol
Exact Mass341.15
IUPAC Nameethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(NC(=O)OC(C)(C)C)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C16H23NO7/c1-5-23-14(21)12(17-15(22)24-16(2,3)4)13(20)9-6-7-10(18)11(19)8-9/h6-8,12-13,18-20H,5H2,1-4H3,(H,17,22)
InChIKeyWDRIAAIXZAIOSN-UHFFFAOYSA-N
XLogP1.59
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 126836049
ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 125449408
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-4-ylpropanoate
CID 125449410
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 125452807
ethyl (2R,3S)-3-hydroxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 129463292
ethyl (2S,3R)-3-(2-chlorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 100995159
ethyl (2S,3S)-3-hydroxy-3-(2-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102261237
ethyl (2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-2-ylpropanoate
CID 102314551
methyl (2S,3S)-3-(3-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 124667920
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
methyl 3-hydroxy-3-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138474448
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 146286748) is ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C(NC(=O)OC(C)(C)C)C(O)c1ccc(O)c(O)c1.
What is the InChIKey of ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is WDRIAAIXZAIOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO7/c1-5-23-14(21)12(17-15(22)24-16(2,3)4)13(20)9-6-7-10(18)11(19)8-9/h6-8,12-13,18-20H,5H2,1-4H3,(H,17,22).
What are the key properties of ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 341.36 g/mol, XLogP of 1.59, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 146286748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).