(2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid

C9H11NO5 — CID 90466169

IUPAC(2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
SMILES[2H]N([2H])[C@]([2H])(C(=O)O)[C@]([2H])(O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1/i7D,8D/hD2
InChIKeyQXWYKJLNLSIPIN-PVCSEHSLSA-N
MW217.21 g/mol
LogP-0.46
Rot. Bonds4

About (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid

(2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid (PubChem CID 90466169) has the molecular formula C9H11NO5 and a molecular weight of 217.21 g/mol. Its IUPAC name is (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
PubChem CID90466169
Molecular FormulaC9H11NO5
Molecular Weight217.21 g/mol
Exact Mass217.09
IUPAC Name(2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid
SMILES[2H]N([2H])[C@]([2H])(C(=O)O)[C@]([2H])(O)c1ccc(O)c(O)c1
InChIInChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1/i7D,8D/hD2
InChIKeyQXWYKJLNLSIPIN-PVCSEHSLSA-N
XLogP-0.46
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid?
The IUPAC name of (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid (CID 90466169) is (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid.
What is the SMILES notation for (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid?
The canonical SMILES for (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid is [2H]N([2H])[C@]([2H])(C(=O)O)[C@]([2H])(O)c1ccc(O)c(O)c1.
What is the InChIKey of (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid?
The InChIKey is QXWYKJLNLSIPIN-PVCSEHSLSA-N. The full InChI is InChI=1S/C9H11NO5/c10-7(9(14)15)8(13)4-1-2-5(11)6(12)3-4/h1-3,7-8,11-13H,10H2,(H,14,15)/t7-,8+/m0/s1/i7D,8D/hD2.
What are the key properties of (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid?
(2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid has a molecular weight of 217.21 g/mol, XLogP of -0.46, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid is sourced from PubChem (CID 90466169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).