methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate

C10H13NO4 — CID 91522962

IUPACmethyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
SMILES[2H]c1c([2H])c([C@@H]([2H])[C@]([2H])(N)C(=O)OC)c([2H])c(O)c1O
InChIInChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1/i2D,3D,4D,5D,7D/t4-,7+/m1
InChIKeyXBBDACCLCFWBSI-CEGLOILJSA-N
MW216.25 g/mol
LogP0.14
Rot. Bonds3

About methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate

methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate (PubChem CID 91522962) has the molecular formula C10H13NO4 and a molecular weight of 216.25 g/mol. Its IUPAC name is methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
PubChem CID91522962
Molecular FormulaC10H13NO4
Molecular Weight216.25 g/mol
Exact Mass216.12
IUPAC Namemethyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
SMILES[2H]c1c([2H])c([C@@H]([2H])[C@]([2H])(N)C(=O)OC)c([2H])c(O)c1O
InChIInChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1/i2D,3D,4D,5D,7D/t4-,7+/m1
InChIKeyXBBDACCLCFWBSI-CEGLOILJSA-N
XLogP0.14
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate with MolForge

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Related Compounds

(2R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid
CID 119076949
methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate
CID 119079249
methyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
CID 90466897
methyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
CID 87758018
(2S)-2-hydrazinyl-2-methyl-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid
CID 121225238
methyl (2R,3S)-2-amino-2,3-dideuterio-4-methylpentanoate;hydrochloride
CID 135890686
methyl 2,3,3,3-tetradeuterio-2-[2,3,5,6-tetradeuterio-4-[1,1,2,3,3,3-hexadeuterio-2-(trideuteriomethyl)propyl]phenyl]propanoate
CID 59015029
trideuteriomethyl (2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3,3-trideuterio-4-oxobutanoate
CID 140931086
methyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate
CID 132579014
methyl (2S)-2-amino-3-(2,3,5,6-tetradeuterio-4-nitrophenyl)propanoate
CID 169444744
methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615
methyl (2S,3R)-2-acetamido-2,3-dideuterio-3-phenylpropanoate
CID 11368070

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate?
The IUPAC name of methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate (CID 91522962) is methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate is [2H]c1c([2H])c([C@@H]([2H])[C@]([2H])(N)C(=O)OC)c([2H])c(O)c1O.
What is the InChIKey of methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate?
The InChIKey is XBBDACCLCFWBSI-CEGLOILJSA-N. The full InChI is InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m0/s1/i2D,3D,4D,5D,7D/t4-,7+/m1.
What are the key properties of methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate?
methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate has a molecular weight of 216.25 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate is sourced from PubChem (CID 91522962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).