5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid

C15H23NO2 — CID 104681226

IUPAC5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid
SMILESCc1cc(C)c(CC(CCCN)C(=O)O)c(C)c1
InChIInChI=1S/C15H23NO2/c1-10-7-11(2)14(12(3)8-10)9-13(15(17)18)5-4-6-16/h7-8,13H,4-6,9,16H2,1-3H3,(H,17,18)
InChIKeyXKABSUQNQKTCQV-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.59
Rot. Bonds6

About 5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid

5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid (PubChem CID 104681226) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid
PubChem CID104681226
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid
SMILESCc1cc(C)c(CC(CCCN)C(=O)O)c(C)c1
InChIInChI=1S/C15H23NO2/c1-10-7-11(2)14(12(3)8-10)9-13(15(17)18)5-4-6-16/h7-8,13H,4-6,9,16H2,1-3H3,(H,17,18)
InChIKeyXKABSUQNQKTCQV-UHFFFAOYSA-N
XLogP2.59
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid?
The IUPAC name of 5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid (CID 104681226) is 5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid.
What is the SMILES notation for 5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid?
The canonical SMILES for 5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid is Cc1cc(C)c(CC(CCCN)C(=O)O)c(C)c1.
What is the InChIKey of 5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid?
The InChIKey is XKABSUQNQKTCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-10-7-11(2)14(12(3)8-10)9-13(15(17)18)5-4-6-16/h7-8,13H,4-6,9,16H2,1-3H3,(H,17,18).
What are the key properties of 5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid?
5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid has a molecular weight of 249.35 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2,4,6-trimethylphenyl)methyl]pentanoic acid is sourced from PubChem (CID 104681226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).