4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid

C10H15BrN2O2S — CID 122127216

IUPAC4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ncc(Br)s1)C(=O)O
InChIInChI=1S/C10H15BrN2O2S/c1-10(2,9(14)15)3-4-12-6-8-13-5-7(11)16-8/h5,12H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyGXTYUWKUMFPRPI-UHFFFAOYSA-N
MW307.21 g/mol
LogP2.50
Rot. Bonds6

About 4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid

4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122127216) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is 4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid
PubChem CID122127216
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC Name4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ncc(Br)s1)C(=O)O
InChIInChI=1S/C10H15BrN2O2S/c1-10(2,9(14)15)3-4-12-6-8-13-5-7(11)16-8/h5,12H,3-4,6H2,1-2H3,(H,14,15)
InChIKeyGXTYUWKUMFPRPI-UHFFFAOYSA-N
XLogP2.50
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid (CID 122127216) is 4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNCc1ncc(Br)s1)C(=O)O.
What is the InChIKey of 4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is GXTYUWKUMFPRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S/c1-10(2,9(14)15)3-4-12-6-8-13-5-7(11)16-8/h5,12H,3-4,6H2,1-2H3,(H,14,15).
What are the key properties of 4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid?
4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 307.21 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-1,3-thiazol-2-yl)methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).