2-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide

C9H17BrN2O2 — CID 106344655

IUPAC2-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)C(C)(C)Br)C(N)=O
InChIInChI=1S/C9H17BrN2O2/c1-5(2)6(7(11)13)12-8(14)9(3,4)10/h5-6H,1-4H3,(H2,11,13)(H,12,14)
InChIKeyZSGGFOKUVDGBCT-UHFFFAOYSA-N
MW265.15 g/mol
LogP0.79
Rot. Bonds4

About 2-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide

2-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide (PubChem CID 106344655) has the molecular formula C9H17BrN2O2 and a molecular weight of 265.15 g/mol. Its IUPAC name is 2-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide
PubChem CID106344655
Molecular FormulaC9H17BrN2O2
Molecular Weight265.15 g/mol
Exact Mass264.05
IUPAC Name2-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide
SMILESCC(C)C(NC(=O)C(C)(C)Br)C(N)=O
InChIInChI=1S/C9H17BrN2O2/c1-5(2)6(7(11)13)12-8(14)9(3,4)10/h5-6H,1-4H3,(H2,11,13)(H,12,14)
InChIKeyZSGGFOKUVDGBCT-UHFFFAOYSA-N
XLogP0.79
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.15
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-2,2-dimethyl-3-oxopropanoic acid
CID 106346897
2-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-methylpentanamide
CID 106345053
(2R)-2-acetamido-3-methylbutanamide
CID 40561650
tert-butyl N-(1-amino-3-methyl-1-oxobutan-2-yl)carbamate
CID 11367915
2-(aminomethyl)-N-(1-amino-3-methyl-1-oxobutan-2-yl)-2-ethylbutanamide
CID 106344659
2-bromo-N-(3-hydroxy-3-methylbutan-2-yl)-2-methylpropanamide
CID 131071518
(2S)-3-methyl-2-(propanoylamino)butanamide
CID 90831361
2-(2-aminopropanoylamino)-3-methylbutanamide
CID 22282408
3-methyl-2-(propanoylamino)butanamide
CID 22574980
(2R)-2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 114176518
2-bromo-N-(4-hydroxy-3-methylbutan-2-yl)-2-methylpropanamide
CID 114329161
2-bromo-N-(3-ethylpentan-2-yl)-2-methylpropanamide
CID 114328721

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide?
The IUPAC name of 2-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide (CID 106344655) is 2-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide.
What is the SMILES notation for 2-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide?
The canonical SMILES for 2-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide is CC(C)C(NC(=O)C(C)(C)Br)C(N)=O.
What is the InChIKey of 2-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide?
The InChIKey is ZSGGFOKUVDGBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN2O2/c1-5(2)6(7(11)13)12-8(14)9(3,4)10/h5-6H,1-4H3,(H2,11,13)(H,12,14).
What are the key properties of 2-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide?
2-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide has a molecular weight of 265.15 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-2-methylpropanoyl)amino]-3-methylbutanamide is sourced from PubChem (CID 106344655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).