(2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid

C13H17Br2NO2 — CID 122072913

IUPAC(2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid
SMILESCc1c(Br)cc(CN[C@@H](C(=O)O)C(C)C)cc1Br
InChIInChI=1S/C13H17Br2NO2/c1-7(2)12(13(17)18)16-6-9-4-10(14)8(3)11(15)5-9/h4-5,7,12,16H,6H2,1-3H3,(H,17,18)/t12-/m1/s1
InChIKeyBWJGMMGBSUJYSH-GFCCVEGCSA-N
MW379.09 g/mol
LogP3.72
Rot. Bonds5

About (2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid

(2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid (PubChem CID 122072913) has the molecular formula C13H17Br2NO2 and a molecular weight of 379.09 g/mol. Its IUPAC name is (2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid
PubChem CID122072913
Molecular FormulaC13H17Br2NO2
Molecular Weight379.09 g/mol
Exact Mass376.96
IUPAC Name(2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid
SMILESCc1c(Br)cc(CN[C@@H](C(=O)O)C(C)C)cc1Br
InChIInChI=1S/C13H17Br2NO2/c1-7(2)12(13(17)18)16-6-9-4-10(14)8(3)11(15)5-9/h4-5,7,12,16H,6H2,1-3H3,(H,17,18)/t12-/m1/s1
InChIKeyBWJGMMGBSUJYSH-GFCCVEGCSA-N
XLogP3.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120511144
(2S)-3-methyl-2-[(3,4,5-trifluorophenyl)methylamino]butanoic acid
CID 120510673
2-[(4,5-dibromofuran-2-yl)methylamino]-3-methylbutanoic acid
CID 62084674
(2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120510685
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629
(2R)-3-methyl-2-[(3-phenylphenyl)methylamino]butanoic acid
CID 99779391
2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-3-methylbutanoic acid
CID 66527616
(2S,3S)-2-[(3-bromo-4-fluorophenyl)methylamino]-3-methylpentanoic acid
CID 120510431
acetic acid;(2S)-3-methyl-2-(pyridin-4-ylmethylamino)butanoic acid
CID 162691317
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120510473
methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid (CID 122072913) is (2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid is Cc1c(Br)cc(CN[C@@H](C(=O)O)C(C)C)cc1Br.
What is the InChIKey of (2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is BWJGMMGBSUJYSH-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17Br2NO2/c1-7(2)12(13(17)18)16-6-9-4-10(14)8(3)11(15)5-9/h4-5,7,12,16H,6H2,1-3H3,(H,17,18)/t12-/m1/s1.
What are the key properties of (2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid?
(2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 379.09 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122072913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).