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

C10H12ClNO2 — CID 131708912

IUPAC4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)-3-deuteriobutanoic acid
SMILES[2H]c1c([2H])c(C([2H])(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,8D
InChIKeyKPYSYYIEGFHWSV-JYESWRCQSA-N
MW218.69 g/mol
LogP1.86
Rot. Bonds4

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

4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)-3-deuteriobutanoic acid (PubChem CID 131708912) has the molecular formula C10H12ClNO2 and a molecular weight of 218.69 g/mol. Its IUPAC name is 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)-3-deuteriobutanoic acid.

Molecular Properties

Compound Name4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)-3-deuteriobutanoic acid
PubChem CID131708912
Molecular FormulaC10H12ClNO2
Molecular Weight218.69 g/mol
Exact Mass218.09
IUPAC Name4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)-3-deuteriobutanoic acid
SMILES[2H]c1c([2H])c(C([2H])(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,8D
InChIKeyKPYSYYIEGFHWSV-JYESWRCQSA-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 ≤ 500218.69
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2-aminoacetyl)amino]-3-(3,5-dichlorophenyl)propanoic acid
CID 59080868
4-amino-3-(5-chloro-3-pyridinyl)butanoic acid
CID 84680612
(3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoic acid
CID 2424184
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194
3-(3,5-dichlorophenyl)pentanedioic acid
CID 10678120
2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-2,3-dideuterio-4-oxobutanoic acid
CID 140931109
3-amino-3-(4-chlorothiophen-2-yl)propanoic acid
CID 15311718
4-(4-amino-3,5-dichlorophenyl)-3,4-dihydroxybutanoic acid
CID 171877758
(2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid
CID 140931102
4-amino-3-(4-aminophenyl)butanoic acid
CID 15091311
(3R)-3-amino-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 103693096
3-amino-3-(5-chloro-3-pyridinyl)propanoic acid
CID 84669672

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)-3-deuteriobutanoic acid?
The IUPAC name of 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)-3-deuteriobutanoic acid (CID 131708912) is 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)-3-deuteriobutanoic acid.
What is the SMILES notation for 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)-3-deuteriobutanoic acid?
The canonical SMILES for 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)-3-deuteriobutanoic acid is [2H]c1c([2H])c(C([2H])(CN)CC(=O)O)c([2H])c([2H])c1Cl.
What is the InChIKey of 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)-3-deuteriobutanoic acid?
The InChIKey is KPYSYYIEGFHWSV-JYESWRCQSA-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,8D.
What are the key properties of 4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)-3-deuteriobutanoic acid?
4-amino-3-(4-chloro-2,3,5,6-tetradeuteriophenyl)-3-deuteriobutanoic acid has a molecular weight of 218.69 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)-3-deuteriobutanoic acid is sourced from PubChem (CID 131708912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).