2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid

C12H16BrNO2 — CID 116945232

IUPAC2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(N)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-7(2)10(12(15)16)11(14)8-4-3-5-9(13)6-8/h3-7,10-11H,14H2,1-2H3,(H,15,16)
InChIKeyAIBZQWWVLJTAHQ-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.81
Rot. Bonds4

About 2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid

2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid (PubChem CID 116945232) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid
PubChem CID116945232
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(N)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO2/c1-7(2)10(12(15)16)11(14)8-4-3-5-9(13)6-8/h3-7,10-11H,14H2,1-2H3,(H,15,16)
InChIKeyAIBZQWWVLJTAHQ-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(S)-amino(phenyl)methyl]-3-methylbutanoic acid
CID 102133379
2,3-diamino-3-(3-bromophenyl)propanoic acid
CID 116942287
2-amino-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 66205536
(2S)-2-amino-3-(3-bromophenyl)-3-hydroxypropanoic acid
CID 174944828
2-(3-bromophenyl)-3-methylbutanoic acid
CID 23317028
(2R)-2-amino-2-(3-bromophenyl)acetic acid
CID 7033009
3-(3-bromophenyl)-2-fluorobutanoic acid
CID 130820150
3-(3-bromophenyl)-2-methylbutanoic acid
CID 130820149
2-[amino-(3-bromophenyl)methyl]-3-methylbutan-1-ol
CID 116945676
2-amino-3-[[(1R)-1-(3-bromophenyl)ethyl]amino]propanoic acid
CID 103257311
2-(3-bromophenyl)-2-hydroxyacetic acid
CID 2757028
1-(3-bromophenyl)ethanamine;ethane
CID 142874111

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid (CID 116945232) is 2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)C(N)c1cccc(Br)c1.
What is the InChIKey of 2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid?
The InChIKey is AIBZQWWVLJTAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-7(2)10(12(15)16)11(14)8-4-3-5-9(13)6-8/h3-7,10-11H,14H2,1-2H3,(H,15,16).
What are the key properties of 2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid?
2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid has a molecular weight of 286.17 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(3-bromophenyl)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 116945232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).