ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate

C11H15NO5 — CID 90467056

IUPACethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
SMILES[2H][C@@](O)(c1ccc(O)c(O)c1)[C@@H](N)C(=O)OCC
InChIInChI=1S/C11H15NO5/c1-2-17-11(16)9(12)10(15)6-3-4-7(13)8(14)5-6/h3-5,9-10,13-15H,2,12H2,1H3/t9-,10-/m1/s1/i10D
InChIKeyAWRQZFQCRWFSRX-JYNMYYNASA-N
MW242.25 g/mol
LogP0.02
Rot. Bonds4

About ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate

ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (PubChem CID 90467056) has the molecular formula C11H15NO5 and a molecular weight of 242.25 g/mol. Its IUPAC name is ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
PubChem CID90467056
Molecular FormulaC11H15NO5
Molecular Weight242.25 g/mol
Exact Mass242.10
IUPAC Nameethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
SMILES[2H][C@@](O)(c1ccc(O)c(O)c1)[C@@H](N)C(=O)OCC
InChIInChI=1S/C11H15NO5/c1-2-17-11(16)9(12)10(15)6-3-4-7(13)8(14)5-6/h3-5,9-10,13-15H,2,12H2,1H3/t9-,10-/m1/s1/i10D
InChIKeyAWRQZFQCRWFSRX-JYNMYYNASA-N
XLogP0.02
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
ethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate
CID 174998023
(2S,3R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
CID 86582933
(2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351136
ethyl 2-(3,4-dihydroxyphenyl)butanoate
CID 139641530
ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
CID 10957417
(2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
CID 90466169
ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate
CID 139626816
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351176
butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 66617202

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate?
The IUPAC name of ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CID 90467056) is ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate.
What is the SMILES notation for ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate?
The canonical SMILES for ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate is [2H][C@@](O)(c1ccc(O)c(O)c1)[C@@H](N)C(=O)OCC.
What is the InChIKey of ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate?
The InChIKey is AWRQZFQCRWFSRX-JYNMYYNASA-N. The full InChI is InChI=1S/C11H15NO5/c1-2-17-11(16)9(12)10(15)6-3-4-7(13)8(14)5-6/h3-5,9-10,13-15H,2,12H2,1H3/t9-,10-/m1/s1/i10D.
What are the key properties of ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate?
ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate has a molecular weight of 242.25 g/mol, XLogP of 0.02, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate is sourced from PubChem (CID 90467056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).