4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid

C12H15BrN2O3S — CID 79532834

IUPAC4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid
SMILESNc1ccc(Br)cc1SCC(=O)NCCCC(=O)O
InChIInChI=1S/C12H15BrN2O3S/c13-8-3-4-9(14)10(6-8)19-7-11(16)15-5-1-2-12(17)18/h3-4,6H,1-2,5,7,14H2,(H,15,16)(H,17,18)
InChIKeyAZEJRUXDOWWDJQ-UHFFFAOYSA-N
MW347.23 g/mol
LogP2.10
Rot. Bonds7

About 4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid

4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid (PubChem CID 79532834) has the molecular formula C12H15BrN2O3S and a molecular weight of 347.23 g/mol. Its IUPAC name is 4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid
PubChem CID79532834
Molecular FormulaC12H15BrN2O3S
Molecular Weight347.23 g/mol
Exact Mass346.00
IUPAC Name4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid
SMILESNc1ccc(Br)cc1SCC(=O)NCCCC(=O)O
InChIInChI=1S/C12H15BrN2O3S/c13-8-3-4-9(14)10(6-8)19-7-11(16)15-5-1-2-12(17)18/h3-4,6H,1-2,5,7,14H2,(H,15,16)(H,17,18)
InChIKeyAZEJRUXDOWWDJQ-UHFFFAOYSA-N
XLogP2.10
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-bromophenyl)sulfanyl-N-(2-cyanoethyl)acetamide
CID 79533104
5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62031936
2-(2-amino-5-bromophenyl)sulfanyl-N-(4-bromophenyl)acetamide
CID 79533863
2-(2-amino-5-bromophenyl)sulfanyl-N-cyclopentylacetamide
CID 79533636
2-(2-amino-5-bromophenyl)sulfanyl-N-(1-phenylethyl)acetamide
CID 79519416
2-[2-(3-carboxypropylamino)-2-oxoethyl]sulfanylbenzoic acid
CID 43169836
2-(2-amino-5-bromophenyl)sulfanyl-N-(4-fluorophenyl)acetamide
CID 79533282
4-[[2-(2-amino-6-chlorophenyl)sulfanylacetyl]amino]butanoic acid
CID 43304528
2-(2-amino-5-bromophenyl)sulfanyl-N-(5-chloro-2-methylphenyl)acetamide
CID 79524833
2-(2-amino-5-methylphenyl)sulfanyl-N-(2-methoxyethyl)acetamide
CID 79142889
3-(2-amino-5-bromophenyl)sulfanyl-N-phenylpropanamide
CID 79533355
2-(2-amino-5-bromophenyl)sulfanyl-N-(3-fluorophenyl)acetamide
CID 79533619

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid (CID 79532834) is 4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid is Nc1ccc(Br)cc1SCC(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid?
The InChIKey is AZEJRUXDOWWDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3S/c13-8-3-4-9(14)10(6-8)19-7-11(16)15-5-1-2-12(17)18/h3-4,6H,1-2,5,7,14H2,(H,15,16)(H,17,18).
What are the key properties of 4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid?
4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid has a molecular weight of 347.23 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-amino-5-bromophenyl)sulfanylacetyl]amino]butanoic acid is sourced from PubChem (CID 79532834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).