2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid

C10H13NO4 — CID 118599343

IUPAC2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid
SMILES[2H]C(Cc1ccc(O)c(O)c1)C([2H])(N)C(=O)O
InChIInChI=1S/C10H13NO4/c11-7(10(14)15)3-1-6-2-4-8(12)9(13)5-6/h2,4-5,7,12-13H,1,3,11H2,(H,14,15)/i3D,7D
InChIKeyWIGIYFSINYQGJT-MKANTAFVSA-N
MW213.23 g/mol
LogP0.44
Rot. Bonds4

About 2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid

2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid (PubChem CID 118599343) has the molecular formula C10H13NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid.

Molecular Properties

Compound Name2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid
PubChem CID118599343
Molecular FormulaC10H13NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid
SMILES[2H]C(Cc1ccc(O)c(O)c1)C([2H])(N)C(=O)O
InChIInChI=1S/C10H13NO4/c11-7(10(14)15)3-1-6-2-4-8(12)9(13)5-6/h2,4-5,7,12-13H,1,3,11H2,(H,14,15)/i3D,7D
InChIKeyWIGIYFSINYQGJT-MKANTAFVSA-N
XLogP0.44
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid
CID 87632824
methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate
CID 119079249
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;uranium
CID 157307595
CID 175932180
CID 175932180
tris((2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid);cerium
CID 163286860
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrate
CID 77239806
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
4-(2-amino-2,2-dideuterioethyl)benzene-1,2-diol;hydrochloride
CID 90477542
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
(2S)-2-amino-2,3,3-trideuterio-3-(4-hydroxyphenyl)propanoic acid
CID 169045187
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;2-methylprop-2-enoic acid
CID 175952352
4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid
CID 68621917

Frequently Asked Questions

What is the IUPAC name of 2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid?
The IUPAC name of 2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid (CID 118599343) is 2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid.
What is the SMILES notation for 2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid?
The canonical SMILES for 2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid is [2H]C(Cc1ccc(O)c(O)c1)C([2H])(N)C(=O)O.
What is the InChIKey of 2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid?
The InChIKey is WIGIYFSINYQGJT-MKANTAFVSA-N. The full InChI is InChI=1S/C10H13NO4/c11-7(10(14)15)3-1-6-2-4-8(12)9(13)5-6/h2,4-5,7,12-13H,1,3,11H2,(H,14,15)/i3D,7D.
What are the key properties of 2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid?
2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid has a molecular weight of 213.23 g/mol, XLogP of 0.44, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid is sourced from PubChem (CID 118599343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).