4-amino-3-(2-tert-butylphenyl)butanoic acid

C14H21NO2 — CID 84797586

IUPAC4-amino-3-(2-tert-butylphenyl)butanoic acid
SMILESCC(C)(C)c1ccccc1C(CN)CC(=O)O
InChIInChI=1S/C14H21NO2/c1-14(2,3)12-7-5-4-6-11(12)10(9-15)8-13(16)17/h4-7,10H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyNSJLCAGKBMYRMQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.50
Rot. Bonds4

About 4-amino-3-(2-tert-butylphenyl)butanoic acid

4-amino-3-(2-tert-butylphenyl)butanoic acid (PubChem CID 84797586) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-amino-3-(2-tert-butylphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-3-(2-tert-butylphenyl)butanoic acid
PubChem CID84797586
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-amino-3-(2-tert-butylphenyl)butanoic acid
SMILESCC(C)(C)c1ccccc1C(CN)CC(=O)O
InChIInChI=1S/C14H21NO2/c1-14(2,3)12-7-5-4-6-11(12)10(9-15)8-13(16)17/h4-7,10H,8-9,15H2,1-3H3,(H,16,17)
InChIKeyNSJLCAGKBMYRMQ-UHFFFAOYSA-N
XLogP2.50
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-4-amino-3-(2-fluorophenyl)butanoic acid
CID 55275306
2-amino-1-(2-tert-butylphenyl)ethanol
CID 18627964
3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920
4-amino-3-(3-bromo-2-hydroxyphenyl)butanoic acid
CID 82626071
2-amino-2-(2-tert-butylphenyl)acetic acid
CID 77127946
4-amino-3-(2-methylfuran-3-yl)butanoic acid
CID 82601605
2-(2-tert-butylphenyl)-2-fluoroacetic acid
CID 105425453
4-amino-4-methyl-3-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 66089774
4-amino-3-(1H-indol-7-yl)butanoic acid
CID 82614844
4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid
CID 68539752
tert-butyl 4-amino-3-(2-methoxyphenyl)butanoate
CID 142451328
4-amino-3-(2,3-dimethyl-4-pyridinyl)butanoic acid
CID 84676112

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-tert-butylphenyl)butanoic acid?
The IUPAC name of 4-amino-3-(2-tert-butylphenyl)butanoic acid (CID 84797586) is 4-amino-3-(2-tert-butylphenyl)butanoic acid.
What is the SMILES notation for 4-amino-3-(2-tert-butylphenyl)butanoic acid?
The canonical SMILES for 4-amino-3-(2-tert-butylphenyl)butanoic acid is CC(C)(C)c1ccccc1C(CN)CC(=O)O.
What is the InChIKey of 4-amino-3-(2-tert-butylphenyl)butanoic acid?
The InChIKey is NSJLCAGKBMYRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-14(2,3)12-7-5-4-6-11(12)10(9-15)8-13(16)17/h4-7,10H,8-9,15H2,1-3H3,(H,16,17).
What are the key properties of 4-amino-3-(2-tert-butylphenyl)butanoic acid?
4-amino-3-(2-tert-butylphenyl)butanoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-tert-butylphenyl)butanoic acid is sourced from PubChem (CID 84797586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).