(2S,3R)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid

C9H11NO5 — CID 90466314

IUPAC(2S,3R)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid
SMILES[2H]c1c([2H])c([C@@H](O)[C@]([2H])(N)C(=O)O)c([2H])c(O)c1O
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/i1D,2D,3D,7D
InChIKeyQXWYKJLNLSIPIN-DEGVHQCHSA-N
MW217.21 g/mol
LogP-0.46
Rot. Bonds3

About (2S,3R)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid

(2S,3R)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid (PubChem CID 90466314) has the molecular formula C9H11NO5 and a molecular weight of 217.21 g/mol. Its IUPAC name is (2S,3R)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid
PubChem CID90466314
Molecular FormulaC9H11NO5
Molecular Weight217.21 g/mol
Exact Mass217.09
IUPAC Name(2S,3R)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid
SMILES[2H]c1c([2H])c([C@@H](O)[C@]([2H])(N)C(=O)O)c([2H])c(O)c1O
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/i1D,2D,3D,7D
InChIKeyQXWYKJLNLSIPIN-DEGVHQCHSA-N
XLogP-0.46
TPSA124.01 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
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-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid?
The IUPAC name of (2S,3R)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid (CID 90466314) is (2S,3R)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S,3R)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid?
The canonical SMILES for (2S,3R)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid is [2H]c1c([2H])c([C@@H](O)[C@]([2H])(N)C(=O)O)c([2H])c(O)c1O.
What is the InChIKey of (2S,3R)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid?
The InChIKey is QXWYKJLNLSIPIN-DEGVHQCHSA-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/i1D,2D,3D,7D.
What are the key properties of (2S,3R)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid?
(2S,3R)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid has a molecular weight of 217.21 g/mol, XLogP of -0.46, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid is sourced from PubChem (CID 90466314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).