methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate

C11H15NO4 — CID 71750297

IUPACmethyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate
SMILES[2H]C([2H])([2H])Oc1cc(C[C@H](N)C(=O)OC)ccc1O
InChIInChI=1S/C11H15NO4/c1-15-10-6-7(3-4-9(10)13)5-8(12)11(14)16-2/h3-4,6,8,13H,5,12H2,1-2H3/t8-/m0/s1/i1D3
InChIKeyOSGOAQVFZXVPBZ-TUWYYBGVSA-N
MW228.26 g/mol
LogP0.44
Rot. Bonds5

About methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate

methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate (PubChem CID 71750297) has the molecular formula C11H15NO4 and a molecular weight of 228.26 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate
PubChem CID71750297
Molecular FormulaC11H15NO4
Molecular Weight228.26 g/mol
Exact Mass228.12
IUPAC Namemethyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate
SMILES[2H]C([2H])([2H])Oc1cc(C[C@H](N)C(=O)OC)ccc1O
InChIInChI=1S/C11H15NO4/c1-15-10-6-7(3-4-9(10)13)5-8(12)11(14)16-2/h3-4,6,8,13H,5,12H2,1-2H3/t8-/m0/s1/i1D3
InChIKeyOSGOAQVFZXVPBZ-TUWYYBGVSA-N
XLogP0.44
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.26
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-[3-(deuteriomethoxy)-4-hydroxyphenyl]propanoic acid
CID 141453550
methyl 2-amino-3-(3-amino-4-hydroxyphenyl)propanoate
CID 86019498
tert-butyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 58545613
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
methyl 2-amino-3-(4-hydroxy-3-iodophenyl)propanoate;hydrochloride
CID 19873283
benzyl 2-amino-3-(4-hydroxy-3-methoxyphenyl)propanoate;hydrochloride
CID 70209453
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
methyl 2-amino-3-(4-fluoro-3-hydroxyphenyl)propanoate
CID 77391788
methyl (2S)-2-amino-3-(3-cyano-4-hydroxyphenyl)propanoate
CID 171238526
methyl (3R)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]-3-methylbutanoate
CID 143847693
dimethyl (2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methoxy]butanedioate
CID 171933866
methyl 4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoate
CID 135228474

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate (CID 71750297) is methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate is [2H]C([2H])([2H])Oc1cc(C[C@H](N)C(=O)OC)ccc1O.
What is the InChIKey of methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate?
The InChIKey is OSGOAQVFZXVPBZ-TUWYYBGVSA-N. The full InChI is InChI=1S/C11H15NO4/c1-15-10-6-7(3-4-9(10)13)5-8(12)11(14)16-2/h3-4,6,8,13H,5,12H2,1-2H3/t8-/m0/s1/i1D3.
What are the key properties of methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate?
methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate has a molecular weight of 228.26 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-[4-hydroxy-3-(trideuteriomethoxy)phenyl]propanoate is sourced from PubChem (CID 71750297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).