4-bromo-2-[(2-phenylacetyl)amino]butanoic acid

C12H14BrNO3 — CID 141320981

IUPAC4-bromo-2-[(2-phenylacetyl)amino]butanoic acid
SMILESO=C(Cc1ccccc1)NC(CCBr)C(=O)O
InChIInChI=1S/C12H14BrNO3/c13-7-6-10(12(16)17)14-11(15)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17)
InChIKeyYIIZKIMRMYKAOR-UHFFFAOYSA-N
MW300.15 g/mol
LogP1.58
Rot. Bonds6

About 4-bromo-2-[(2-phenylacetyl)amino]butanoic acid

4-bromo-2-[(2-phenylacetyl)amino]butanoic acid (PubChem CID 141320981) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 4-bromo-2-[(2-phenylacetyl)amino]butanoic acid.

Molecular Properties

Compound Name4-bromo-2-[(2-phenylacetyl)amino]butanoic acid
PubChem CID141320981
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name4-bromo-2-[(2-phenylacetyl)amino]butanoic acid
SMILESO=C(Cc1ccccc1)NC(CCBr)C(=O)O
InChIInChI=1S/C12H14BrNO3/c13-7-6-10(12(16)17)14-11(15)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17)
InChIKeyYIIZKIMRMYKAOR-UHFFFAOYSA-N
XLogP1.58
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 51.58
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

CID 68604008
CID 68604008
(2S)-4-hydroxy-2-[(3-oxo-4-phenylbutanoyl)amino]butanoic acid
CID 123752589
3-naphthalen-2-yl-2-[(2-phenylacetyl)amino]propanoic acid
CID 139753355
3-(3-hydroxyphenyl)-2-[(2-phenylacetyl)amino]propanoic acid
CID 112758397
(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]pentanoic acid
CID 40551448
3-phenyl-2-[(2-pyridin-4-ylacetyl)amino]propanoic acid
CID 16785065
2-[[2-(3-bromophenyl)acetyl]amino]-4-sulfanylbutanoic acid
CID 114212516
N-(1-bromo-3-phenylpropan-2-yl)-2-phenylacetamide
CID 114311192
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183
4-hydroxy-2-[[2-(2-hydroxyphenyl)acetyl]amino]butanoic acid
CID 80741384
2-[(2-phenylacetyl)amino]pentanedioate
CID 19350015
(2R)-3-hydroxy-2-[[2-(3-hydroxyphenyl)acetyl]amino]propanoic acid
CID 80749726

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2-phenylacetyl)amino]butanoic acid?
The IUPAC name of 4-bromo-2-[(2-phenylacetyl)amino]butanoic acid (CID 141320981) is 4-bromo-2-[(2-phenylacetyl)amino]butanoic acid.
What is the SMILES notation for 4-bromo-2-[(2-phenylacetyl)amino]butanoic acid?
The canonical SMILES for 4-bromo-2-[(2-phenylacetyl)amino]butanoic acid is O=C(Cc1ccccc1)NC(CCBr)C(=O)O.
What is the InChIKey of 4-bromo-2-[(2-phenylacetyl)amino]butanoic acid?
The InChIKey is YIIZKIMRMYKAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c13-7-6-10(12(16)17)14-11(15)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,16,17).
What are the key properties of 4-bromo-2-[(2-phenylacetyl)amino]butanoic acid?
4-bromo-2-[(2-phenylacetyl)amino]butanoic acid has a molecular weight of 300.15 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2-phenylacetyl)amino]butanoic acid is sourced from PubChem (CID 141320981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).