2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid

C13H16BrNO3 — CID 119225762

IUPAC2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(C)(C)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-8(11(16)17)15-12(18)13(2,3)9-5-4-6-10(14)7-9/h4-8H,1-3H3,(H,15,18)(H,16,17)
InChIKeyBRTUYJKIDHLFID-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.32
Rot. Bonds4

About 2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid

2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid (PubChem CID 119225762) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid
PubChem CID119225762
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid
SMILESCC(NC(=O)C(C)(C)c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrNO3/c1-8(11(16)17)15-12(18)13(2,3)9-5-4-6-10(14)7-9/h4-8H,1-3H3,(H,15,18)(H,16,17)
InChIKeyBRTUYJKIDHLFID-UHFFFAOYSA-N
XLogP2.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]propanoic acid
CID 110466165
(2S)-2-[(2-methoxy-2-phenylpropanoyl)amino]propanoic acid
CID 119238650
2-(3-bromophenyl)-N-[(2R)-2-(ethylamino)propyl]-2-methylpropanamide
CID 120652269
(2S)-2-[(2-amino-2-phenylpropanoyl)amino]propanoic acid
CID 78991003
2-(3-bromophenyl)-2,3-dimethylbutanoyl chloride
CID 117048084
2-(3-bromophenyl)propan-2-ylcarbamic acid
CID 68549708
2-methyl-N-(3-oxopentan-2-yl)-2-phenylpropanamide
CID 64991894
cis-(1S,3R)-3-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120675522
3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
CID 115164417
2-(3-bromophenyl)-N-(3-fluoro-4-pyridinyl)-2-methylpropanamide
CID 122156106
2-(3-bromophenyl)-N-[3-(2-hydroxyethoxy)propyl]-2-methylpropanamide
CID 110022275
4-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methylbutanoic acid
CID 115220974

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid (CID 119225762) is 2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid is CC(NC(=O)C(C)(C)c1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid?
The InChIKey is BRTUYJKIDHLFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-8(11(16)17)15-12(18)13(2,3)9-5-4-6-10(14)7-9/h4-8H,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid?
2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-bromophenyl)-2-methylpropanoyl]amino]propanoic acid is sourced from PubChem (CID 119225762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).