5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid

C14H21NO2 — CID 104681094

IUPAC5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid
SMILESCc1cc(C)cc(CC(CCCN)C(=O)O)c1
InChIInChI=1S/C14H21NO2/c1-10-6-11(2)8-12(7-10)9-13(14(16)17)4-3-5-15/h6-8,13H,3-5,9,15H2,1-2H3,(H,16,17)
InChIKeyAYBFYOKHJNCABJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.29
Rot. Bonds6

About 5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid

5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid (PubChem CID 104681094) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid
PubChem CID104681094
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid
SMILESCc1cc(C)cc(CC(CCCN)C(=O)O)c1
InChIInChI=1S/C14H21NO2/c1-10-6-11(2)8-12(7-10)9-13(14(16)17)4-3-5-15/h6-8,13H,3-5,9,15H2,1-2H3,(H,16,17)
InChIKeyAYBFYOKHJNCABJ-UHFFFAOYSA-N
XLogP2.29
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid
CID 104681226
6-amino-2-[(3,4-dimethylphenyl)methyl]hexanoic acid
CID 104681350
5-amino-2-[(3-hydroxyphenyl)methyl]pentanoic acid
CID 104681339
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512
decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
CID 159590134
5-hydroxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 79419105
6-amino-2-[(3-bromophenyl)methyl]hexanoic acid
CID 104681509
(2S)-2-amino-3-[(3,5-dimethylphenyl)methyl]butanedioic acid
CID 44587882
5-amino-2-[(5-ethylthiophen-2-yl)methyl]pentanoic acid
CID 104681326
2-[(4-amino-3,5-diiodophenyl)methyl]hexanoic acid
CID 154154251
6-amino-2-[(2,5-dimethylpyrazol-3-yl)methyl]hexanoic acid
CID 104681535
4-amino-2-benzylbutanoic acid
CID 16679765

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid?
The IUPAC name of 5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid (CID 104681094) is 5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid.
What is the SMILES notation for 5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid?
The canonical SMILES for 5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid is Cc1cc(C)cc(CC(CCCN)C(=O)O)c1.
What is the InChIKey of 5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid?
The InChIKey is AYBFYOKHJNCABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10-6-11(2)8-12(7-10)9-13(14(16)17)4-3-5-15/h6-8,13H,3-5,9,15H2,1-2H3,(H,16,17).
What are the key properties of 5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid?
5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(3,5-dimethylphenyl)methyl]pentanoic acid is sourced from PubChem (CID 104681094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).