3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid

C12H16BrNO2 — CID 84813630

IUPAC3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(Br)cc1C(N)CC(=O)O
InChIInChI=1S/C12H16BrNO2/c1-7(2)9-4-3-8(13)5-10(9)11(14)6-12(15)16/h3-5,7,11H,6,14H2,1-2H3,(H,15,16)
InChIKeyNNKLIHXXTNSIRO-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.05
Rot. Bonds4

About 3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid

3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid (PubChem CID 84813630) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid
PubChem CID84813630
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid
SMILESCC(C)c1ccc(Br)cc1C(N)CC(=O)O
InChIInChI=1S/C12H16BrNO2/c1-7(2)9-4-3-8(13)5-10(9)11(14)6-12(15)16/h3-5,7,11H,6,14H2,1-2H3,(H,15,16)
InChIKeyNNKLIHXXTNSIRO-UHFFFAOYSA-N
XLogP3.05
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-(5-bromo-2-ethoxyphenyl)propanoic acid
CID 53417383
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propanoic acid;hydrochloride
CID 162344141
3-amino-2-(5-bromo-2-propan-2-ylphenyl)propanoic acid
CID 84813600
3-amino-3-(5-bromo-3-chloro-2-methylphenyl)propanoic acid
CID 117472465
3-amino-3-(5-bromo-2-cyclopropyloxyphenyl)propanoic acid
CID 117483188
4-amino-4-(5-bromo-2-methylphenyl)butan-2-one
CID 116940603
(3R)-3-amino-3-(6-bromo-2-chloro-3-pyridinyl)propanoic acid
CID 130627537
methyl 2-(5-bromo-2-propan-2-ylphenyl)-2-hydroxyacetate
CID 117463058
(3S)-3-amino-3-(2-bromo-5-hydroxyphenyl)propanoic acid
CID 130706996
ethyl 3-amino-3-(4-bromo-2-methylphenyl)propanoate
CID 4311402
(3R)-3-amino-3-(4-bromo-3-methylphenyl)propanoic acid;hydrochloride
CID 162344228
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid (CID 84813630) is 3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid is CC(C)c1ccc(Br)cc1C(N)CC(=O)O.
What is the InChIKey of 3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid?
The InChIKey is NNKLIHXXTNSIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-7(2)9-4-3-8(13)5-10(9)11(14)6-12(15)16/h3-5,7,11H,6,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid?
3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid has a molecular weight of 286.17 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-bromo-2-propan-2-ylphenyl)propanoic acid is sourced from PubChem (CID 84813630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).