ethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate

C14H21NO4 — CID 174998023

IUPACethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate
SMILES[2H]C(N)(C(=O)OCC)C([2H])(CCC)c1ccc(O)c(O)c1
InChIInChI=1S/C14H21NO4/c1-3-5-10(13(15)14(18)19-4-2)9-6-7-11(16)12(17)8-9/h6-8,10,13,16-17H,3-5,15H2,1-2H3/i10D,13D
InChIKeyNBGOWICNTSCDJE-JVWQUBBQSA-N
MW269.34 g/mol
LogP1.87
Rot. Bonds6

About ethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate

ethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate (PubChem CID 174998023) has the molecular formula C14H21NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is ethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate
PubChem CID174998023
Molecular FormulaC14H21NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Nameethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate
SMILES[2H]C(N)(C(=O)OCC)C([2H])(CCC)c1ccc(O)c(O)c1
InChIInChI=1S/C14H21NO4/c1-3-5-10(13(15)14(18)19-4-2)9-6-7-11(16)12(17)8-9/h6-8,10,13,16-17H,3-5,15H2,1-2H3/i10D,13D
InChIKeyNBGOWICNTSCDJE-JVWQUBBQSA-N
XLogP1.87
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 90467056
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
ethyl 2-(3,4-dihydroxyphenyl)butanoate
CID 139641530
4-[(1R)-1-aminobutyl]benzene-1,2-diol
CID 130624764
(2S)-2-(3,4-dihydroxyphenyl)pentanamide
CID 5324670
(2S,3R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
CID 86582933
butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 66617202
4-[(1S)-1-hydroxybutyl]benzene-1,2-diol;4-[(1R)-1-hydroxybutyl]benzene-1,2-diol
CID 162227064
ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate
CID 139626816
(2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351136
benzene-1,2,4-triol;diethyl 2-methylpropanedioate
CID 174557220

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate?
The IUPAC name of ethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate (CID 174998023) is ethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate.
What is the SMILES notation for ethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate?
The canonical SMILES for ethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate is [2H]C(N)(C(=O)OCC)C([2H])(CCC)c1ccc(O)c(O)c1.
What is the InChIKey of ethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate?
The InChIKey is NBGOWICNTSCDJE-JVWQUBBQSA-N. The full InChI is InChI=1S/C14H21NO4/c1-3-5-10(13(15)14(18)19-4-2)9-6-7-11(16)12(17)8-9/h6-8,10,13,16-17H,3-5,15H2,1-2H3/i10D,13D.
What are the key properties of ethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate?
ethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate has a molecular weight of 269.34 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate is sourced from PubChem (CID 174998023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).