4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid

C10H12ClNO2 — CID 45038188

IUPAC4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid
SMILES[2H]c1c([2H])c(C(CN)CC(=O)O)c([2H])c([2H])c1Cl
InChIInChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/i1D,2D,3D,4D
InChIKeyKPYSYYIEGFHWSV-RHQRLBAQSA-N
MW217.69 g/mol
LogP1.86
Rot. Bonds4

About 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid

4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid (PubChem CID 45038188) has the molecular formula C10H12ClNO2 and a molecular weight of 217.69 g/mol. Its IUPAC name is 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid
PubChem CID45038188
Molecular FormulaC10H12ClNO2
Molecular Weight217.69 g/mol
Exact Mass217.08
IUPAC Name4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid
SMILES[2H]c1c([2H])c(C(CN)CC(=O)O)c([2H])c([2H])c1Cl
InChIInChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/i1D,2D,3D,4D
InChIKeyKPYSYYIEGFHWSV-RHQRLBAQSA-N
XLogP1.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.69
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid?
The IUPAC name of 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid (CID 45038188) is 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid.
What is the SMILES notation for 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid?
The canonical SMILES for 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid is [2H]c1c([2H])c(C(CN)CC(=O)O)c([2H])c([2H])c1Cl.
What is the InChIKey of 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid?
The InChIKey is KPYSYYIEGFHWSV-RHQRLBAQSA-N. The full InChI is InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/i1D,2D,3D,4D.
What are the key properties of 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid?
4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid has a molecular weight of 217.69 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)butanoic acid is sourced from PubChem (CID 45038188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).