(2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate

C13H17NO7 — CID 70351136

IUPAC(2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
SMILESCCOC(=O)COC(=O)[C@@H](N)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H17NO7/c1-2-20-10(17)6-21-13(19)11(14)12(18)7-3-4-8(15)9(16)5-7/h3-5,11-12,15-16,18H,2,6,14H2,1H3/t11-,12?/m0/s1
InChIKeyQJQFECAJFNSSCR-PXYINDEMSA-N
MW299.28 g/mol
LogP-0.44
Rot. Bonds6

About (2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate

(2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (PubChem CID 70351136) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
PubChem CID70351136
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Name(2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
SMILESCCOC(=O)COC(=O)[C@@H](N)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H17NO7/c1-2-20-10(17)6-21-13(19)11(14)12(18)7-3-4-8(15)9(16)5-7/h3-5,11-12,15-16,18H,2,6,14H2,1H3/t11-,12?/m0/s1
InChIKeyQJQFECAJFNSSCR-PXYINDEMSA-N
XLogP-0.44
TPSA139.31 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351176
ethyl (2R,3R)-2-amino-3-(3-chloro-4-hydroxyphenyl)-3-hydroxypropanoate
CID 10957417
ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 90467056
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxy-N,N-dimethylpropanamide
CID 76683329
ethyl 2-amino-3-(3-bromo-4-methylphenyl)-3-hydroxypropanoate
CID 105405910
ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate
CID 139626816
sodium;(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;hydride
CID 173371497
ethyl 4-(3-tert-butyl-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897974
ethyl 2-(3,4-dihydroxyphenyl)butanoate
CID 139641530
ethyl 2-amino-3-(4-chloro-3-fluorophenyl)-3-hydroxypropanoate
CID 66207155

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate?
The IUPAC name of (2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate (CID 70351136) is (2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate is CCOC(=O)COC(=O)[C@@H](N)C(O)c1ccc(O)c(O)c1.
What is the InChIKey of (2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate?
The InChIKey is QJQFECAJFNSSCR-PXYINDEMSA-N. The full InChI is InChI=1S/C13H17NO7/c1-2-20-10(17)6-21-13(19)11(14)12(18)7-3-4-8(15)9(16)5-7/h3-5,11-12,15-16,18H,2,6,14H2,1H3/t11-,12?/m0/s1.
What are the key properties of (2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate?
(2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate has a molecular weight of 299.28 g/mol, XLogP of -0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate is sourced from PubChem (CID 70351136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).