4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid

C13H18ClNO2 — CID 66097085

IUPAC4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid
SMILESCCC(CC(=O)O)(c1ccc(Cl)cc1)C(C)N
InChIInChI=1S/C13H18ClNO2/c1-3-13(9(2)15,8-12(16)17)10-4-6-11(14)7-5-10/h4-7,9H,3,8,15H2,1-2H3,(H,16,17)
InChIKeySBFDLJMZSXMRJG-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.81
Rot. Bonds5

About 4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid

4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid (PubChem CID 66097085) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid.

Molecular Properties

Compound Name4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid
PubChem CID66097085
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid
SMILESCCC(CC(=O)O)(c1ccc(Cl)cc1)C(C)N
InChIInChI=1S/C13H18ClNO2/c1-3-13(9(2)15,8-12(16)17)10-4-6-11(14)7-5-10/h4-7,9H,3,8,15H2,1-2H3,(H,16,17)
InChIKeySBFDLJMZSXMRJG-UHFFFAOYSA-N
XLogP2.81
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-ethyl-3-phenylhexanoic acid
CID 66096689
4-amino-3-methyl-3-(4-propan-2-ylphenyl)pentanoic acid
CID 66096034
4-amino-5-(4-chlorophenyl)-5-ethyl-2-methyloctan-1-ol
CID 142145956
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
(3R)-3-(4-chlorophenyl)-3-hydroxypentanamide
CID 100919587
3-(4-chlorophenyl)-3-hydroxy-2-propan-2-ylpentanoic acid
CID 62397630
4-amino-3-ethyl-3-(2-fluorophenyl)hexanoic acid
CID 112680317
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974743
(2S)-2-amino-3-(4-chlorophenyl)-3-methylbutanoic acid
CID 67539036
4-(4-chlorophenyl)-4-hydroxyhexanoic acid
CID 66323409
(2S)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid
CID 119238087
(2R)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid
CID 119244030

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid?
The IUPAC name of 4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid (CID 66097085) is 4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid.
What is the SMILES notation for 4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid?
The canonical SMILES for 4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid is CCC(CC(=O)O)(c1ccc(Cl)cc1)C(C)N.
What is the InChIKey of 4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid?
The InChIKey is SBFDLJMZSXMRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-13(9(2)15,8-12(16)17)10-4-6-11(14)7-5-10/h4-7,9H,3,8,15H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid?
4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid has a molecular weight of 255.75 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-chlorophenyl)-3-ethylpentanoic acid is sourced from PubChem (CID 66097085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).