2-(2-amino-5-tert-butylphenyl)-3,4-dimethylpentanoic acid

C17H27NO2 — CID 106987557

IUPAC2-(2-amino-5-tert-butylphenyl)-3,4-dimethylpentanoic acid
SMILESCC(C)C(C)C(C(=O)O)c1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C17H27NO2/c1-10(2)11(3)15(16(19)20)13-9-12(17(4,5)6)7-8-14(13)18/h7-11,15H,18H2,1-6H3,(H,19,20)
InChIKeyIEHZSDPTUHCXCR-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.03
Rot. Bonds4

About 2-(2-amino-5-tert-butylphenyl)-3,4-dimethylpentanoic acid

2-(2-amino-5-tert-butylphenyl)-3,4-dimethylpentanoic acid (PubChem CID 106987557) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-(2-amino-5-tert-butylphenyl)-3,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-(2-amino-5-tert-butylphenyl)-3,4-dimethylpentanoic acid
PubChem CID106987557
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-(2-amino-5-tert-butylphenyl)-3,4-dimethylpentanoic acid
SMILESCC(C)C(C)C(C(=O)O)c1cc(C(C)(C)C)ccc1N
InChIInChI=1S/C17H27NO2/c1-10(2)11(3)15(16(19)20)13-9-12(17(4,5)6)7-8-14(13)18/h7-11,15H,18H2,1-6H3,(H,19,20)
InChIKeyIEHZSDPTUHCXCR-UHFFFAOYSA-N
XLogP4.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-tert-butylphenyl)-3,4-dimethylpentanoic acid?
The IUPAC name of 2-(2-amino-5-tert-butylphenyl)-3,4-dimethylpentanoic acid (CID 106987557) is 2-(2-amino-5-tert-butylphenyl)-3,4-dimethylpentanoic acid.
What is the SMILES notation for 2-(2-amino-5-tert-butylphenyl)-3,4-dimethylpentanoic acid?
The canonical SMILES for 2-(2-amino-5-tert-butylphenyl)-3,4-dimethylpentanoic acid is CC(C)C(C)C(C(=O)O)c1cc(C(C)(C)C)ccc1N.
What is the InChIKey of 2-(2-amino-5-tert-butylphenyl)-3,4-dimethylpentanoic acid?
The InChIKey is IEHZSDPTUHCXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-10(2)11(3)15(16(19)20)13-9-12(17(4,5)6)7-8-14(13)18/h7-11,15H,18H2,1-6H3,(H,19,20).
What are the key properties of 2-(2-amino-5-tert-butylphenyl)-3,4-dimethylpentanoic acid?
2-(2-amino-5-tert-butylphenyl)-3,4-dimethylpentanoic acid has a molecular weight of 277.41 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-tert-butylphenyl)-3,4-dimethylpentanoic acid is sourced from PubChem (CID 106987557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).