ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate

C20H22N2O8 — CID 143521762

IUPACethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate
SMILESCCOC(=O)C(C)(Cc1ccc(O)c(O)c1)NC(=O)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O8/c1-3-29-19(26)20(2,11-14-6-9-16(23)17(24)10-14)21-18(25)15-7-4-13(5-8-15)12-30-22(27)28/h4-10,23-24H,3,11-12H2,1-2H3,(H,21,25)
InChIKeyBMZCOPPHCIXDMF-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.10
Rot. Bonds9

About ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate

ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate (PubChem CID 143521762) has the molecular formula C20H22N2O8 and a molecular weight of 418.40 g/mol. Its IUPAC name is ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate
PubChem CID143521762
Molecular FormulaC20H22N2O8
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC Nameethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate
SMILESCCOC(=O)C(C)(Cc1ccc(O)c(O)c1)NC(=O)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C20H22N2O8/c1-3-29-19(26)20(2,11-14-6-9-16(23)17(24)10-14)21-18(25)15-7-4-13(5-8-15)12-30-22(27)28/h4-10,23-24H,3,11-12H2,1-2H3,(H,21,25)
InChIKeyBMZCOPPHCIXDMF-UHFFFAOYSA-N
XLogP2.10
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate with MolForge

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Related Compounds

ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[3-(nitrooxymethyl)phenoxy]carbonylamino]propanoate
CID 143521779
ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
ethyl 3-(4-hydroxy-3-iodophenyl)-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174187759
dihydroxy(oxo)phosphanium;(2S)-3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoic acid
CID 165103444
(4-acetylphenyl)methyl nitrate
CID 58158806
(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(3,4-dihydroxyphenyl)-2-methylpropanoic acid;hydrate
CID 22803212
3-(3,4-dihydroxyphenyl)-2-methyl-2-(2-phenylmethoxycarbonylhydrazinyl)propanoic acid
CID 121282456
3-(3,4-dihydroxyphenyl)-2-methyl-2-(methylamino)propanoic acid
CID 23724779
[4-(phenylcarbamoyl)phenyl]methyl nitrate
CID 56659561
(3-methoxyphenyl)methyl 3-(3,4-dihydroxyphenyl)-2-hydrazinyl-2-methylpropanoate
CID 91488477
ethyl (2R)-2-[(3-ethoxy-3-oxopropanoyl)amino]-2-methyl-3-phenylpropanoate
CID 102009919
ethyl (2S)-2-acetamido-3-(1,3-benzodioxol-5-yl)-2-methylpropanoate
CID 174453233

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate?
The IUPAC name of ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate (CID 143521762) is ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate?
The canonical SMILES for ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate is CCOC(=O)C(C)(Cc1ccc(O)c(O)c1)NC(=O)c1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate?
The InChIKey is BMZCOPPHCIXDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8/c1-3-29-19(26)20(2,11-14-6-9-16(23)17(24)10-14)21-18(25)15-7-4-13(5-8-15)12-30-22(27)28/h4-10,23-24H,3,11-12H2,1-2H3,(H,21,25).
What are the key properties of ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate?
ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate has a molecular weight of 418.40 g/mol, XLogP of 2.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dihydroxyphenyl)-2-methyl-2-[[4-(nitrooxymethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 143521762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).