ethyl (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-hydroxy-3-(2,3,6-trideuterio-4,5-dideuteriooxyphenyl)propanoate

C11H15NO5 — CID 90467051

IUPACethyl (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-hydroxy-3-(2,3,6-trideuterio-4,5-dideuteriooxyphenyl)propanoate
SMILES[2H]Oc1c([2H])c([2H])c([C@]([2H])(O)[C@@]([2H])(C(=O)OCC)N([2H])[2H])c([2H])c1O[2H]
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-/m0/s1/i3D,4D,5D,9D,10D/hD4
InChIKeyAWRQZFQCRWFSRX-DGAWQGGESA-N
MW250.30 g/mol
LogP0.02
Rot. Bonds7

About ethyl (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-hydroxy-3-(2,3,6-trideuterio-4,5-dideuteriooxyphenyl)propanoate

ethyl (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-hydroxy-3-(2,3,6-trideuterio-4,5-dideuteriooxyphenyl)propanoate (PubChem CID 90467051) has the molecular formula C11H15NO5 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-hydroxy-3-(2,3,6-trideuterio-4,5-dideuteriooxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-hydroxy-3-(2,3,6-trideuterio-4,5-dideuteriooxyphenyl)propanoate
PubChem CID90467051
Molecular FormulaC11H15NO5
Molecular Weight250.30 g/mol
Exact Mass250.15
IUPAC Nameethyl (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-hydroxy-3-(2,3,6-trideuterio-4,5-dideuteriooxyphenyl)propanoate
SMILES[2H]Oc1c([2H])c([2H])c([C@]([2H])(O)[C@@]([2H])(C(=O)OCC)N([2H])[2H])c([2H])c1O[2H]
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-/m0/s1/i3D,4D,5D,9D,10D/hD4
InChIKeyAWRQZFQCRWFSRX-DGAWQGGESA-N
XLogP0.02
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-hydroxy-3-(2,3,6-trideuterio-4,5-dideuteriooxyphenyl)propanoate?
The IUPAC name of ethyl (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-hydroxy-3-(2,3,6-trideuterio-4,5-dideuteriooxyphenyl)propanoate (CID 90467051) is ethyl (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-hydroxy-3-(2,3,6-trideuterio-4,5-dideuteriooxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-hydroxy-3-(2,3,6-trideuterio-4,5-dideuteriooxyphenyl)propanoate?
The canonical SMILES for ethyl (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-hydroxy-3-(2,3,6-trideuterio-4,5-dideuteriooxyphenyl)propanoate is [2H]Oc1c([2H])c([2H])c([C@]([2H])(O)[C@@]([2H])(C(=O)OCC)N([2H])[2H])c([2H])c1O[2H].
What is the InChIKey of ethyl (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-hydroxy-3-(2,3,6-trideuterio-4,5-dideuteriooxyphenyl)propanoate?
The InChIKey is AWRQZFQCRWFSRX-DGAWQGGESA-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-/m0/s1/i3D,4D,5D,9D,10D/hD4.
What are the key properties of ethyl (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-hydroxy-3-(2,3,6-trideuterio-4,5-dideuteriooxyphenyl)propanoate?
ethyl (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-hydroxy-3-(2,3,6-trideuterio-4,5-dideuteriooxyphenyl)propanoate has a molecular weight of 250.30 g/mol, XLogP of 0.02, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-hydroxy-3-(2,3,6-trideuterio-4,5-dideuteriooxyphenyl)propanoate is sourced from PubChem (CID 90467051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).