5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid

C14H19Br2NO2 — CID 81473050

IUPAC5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid
SMILESCc1cc(Br)c(C(N)CC(C)(C)CC(=O)O)cc1Br
InChIInChI=1S/C14H19Br2NO2/c1-8-4-11(16)9(5-10(8)15)12(17)6-14(2,3)7-13(18)19/h4-5,12H,6-7,17H2,1-3H3,(H,18,19)
InChIKeyBIOYMBSHBMGLNR-UHFFFAOYSA-N
MW393.12 g/mol
LogP4.41
Rot. Bonds5

About 5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid

5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid (PubChem CID 81473050) has the molecular formula C14H19Br2NO2 and a molecular weight of 393.12 g/mol. Its IUPAC name is 5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid
PubChem CID81473050
Molecular FormulaC14H19Br2NO2
Molecular Weight393.12 g/mol
Exact Mass390.98
IUPAC Name5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid
SMILESCc1cc(Br)c(C(N)CC(C)(C)CC(=O)O)cc1Br
InChIInChI=1S/C14H19Br2NO2/c1-8-4-11(16)9(5-10(8)15)12(17)6-14(2,3)7-13(18)19/h4-5,12H,6-7,17H2,1-3H3,(H,18,19)
InChIKeyBIOYMBSHBMGLNR-UHFFFAOYSA-N
XLogP4.41
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.12
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid
CID 65278580
5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid
CID 107476711
5-amino-5-(3-bromo-4-fluorophenyl)-3,3-dimethylpentanoic acid
CID 79735686
5-amino-5-(3-bromothiophen-2-yl)-3,3-dimethylpentanoic acid
CID 80536071
2-(2,5-dibromo-4-methylphenyl)-2-hydroxyacetic acid
CID 171003131
4-amino-4-(5-bromo-2-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938329
5-amino-3,3-dimethylhexanoic acid
CID 23009807
1-(2,5-dibromo-4-methylphenyl)-2-(4-methylphenyl)ethanamine
CID 81473177
3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 117449258
1-(2,5-dibromo-4-methylphenyl)-3,3,3-trifluoropropan-1-ol
CID 81473324
(2S)-2-amino-2-(5-bromo-2-hydroxy-4-methylphenyl)acetic acid
CID 66513485
(3R)-3-amino-3-(2-bromo-4,5-difluorophenyl)propanoic acid
CID 131501143

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid?
The IUPAC name of 5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid (CID 81473050) is 5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid.
What is the SMILES notation for 5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid?
The canonical SMILES for 5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid is Cc1cc(Br)c(C(N)CC(C)(C)CC(=O)O)cc1Br.
What is the InChIKey of 5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid?
The InChIKey is BIOYMBSHBMGLNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Br2NO2/c1-8-4-11(16)9(5-10(8)15)12(17)6-14(2,3)7-13(18)19/h4-5,12H,6-7,17H2,1-3H3,(H,18,19).
What are the key properties of 5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid?
5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid has a molecular weight of 393.12 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid is sourced from PubChem (CID 81473050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).