2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid

C10H11ClN2O3 — CID 140931109

IUPAC2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid
SMILES[2H]c1c([2H])c(C(=O)C([2H])C([2H])(N)C(=O)O)c(N)c([2H])c1Cl
InChIInChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)/i1D,2D,3D,4D,8D
InChIKeyHQLHZNDJQSRKDT-JYESWRCQSA-N
MW247.69 g/mol
LogP0.91
Rot. Bonds4

About 2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid

2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid (PubChem CID 140931109) has the molecular formula C10H11ClN2O3 and a molecular weight of 247.69 g/mol. Its IUPAC name is 2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid
PubChem CID140931109
Molecular FormulaC10H11ClN2O3
Molecular Weight247.69 g/mol
Exact Mass247.08
IUPAC Name2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid
SMILES[2H]c1c([2H])c(C(=O)C([2H])C([2H])(N)C(=O)O)c(N)c([2H])c1Cl
InChIInChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)/i1D,2D,3D,4D,8D
InChIKeyHQLHZNDJQSRKDT-JYESWRCQSA-N
XLogP0.91
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid (CID 140931109) is 2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid is [2H]c1c([2H])c(C(=O)C([2H])C([2H])(N)C(=O)O)c(N)c([2H])c1Cl.
What is the InChIKey of 2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid?
The InChIKey is HQLHZNDJQSRKDT-JYESWRCQSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)/i1D,2D,3D,4D,8D.
What are the key properties of 2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid?
2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid has a molecular weight of 247.69 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid is sourced from PubChem (CID 140931109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).