4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid

C12H11Br3N2O6S — CID 18717057

IUPAC4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid
SMILESNC(=O)CC(NC(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1)C(=O)O
InChIInChI=1S/C12H11Br3N2O6S/c13-12(14,15)24(22,23)7-3-1-2-6(4-7)10(19)17-8(11(20)21)5-9(16)18/h1-4,8H,5H2,(H2,16,18)(H,17,19)(H,20,21)
InChIKeyFLEZTTWVHCIYQE-UHFFFAOYSA-N
MW551.01 g/mol
LogP1.31
Rot. Bonds6

About 4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid

4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid (PubChem CID 18717057) has the molecular formula C12H11Br3N2O6S and a molecular weight of 551.01 g/mol. Its IUPAC name is 4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid
PubChem CID18717057
Molecular FormulaC12H11Br3N2O6S
Molecular Weight551.01 g/mol
Exact Mass547.79
IUPAC Name4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid
SMILESNC(=O)CC(NC(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1)C(=O)O
InChIInChI=1S/C12H11Br3N2O6S/c13-12(14,15)24(22,23)7-3-1-2-6(4-7)10(19)17-8(11(20)21)5-9(16)18/h1-4,8H,5H2,(H2,16,18)(H,17,19)(H,20,21)
InChIKeyFLEZTTWVHCIYQE-UHFFFAOYSA-N
XLogP1.31
TPSA143.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.01
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanedioic acid
CID 22944904
4-amino-2-[(3-bromobenzoyl)amino]-4-oxobutanoic acid
CID 24693230
4-amino-2-[(3-aminobenzoyl)amino]-4-oxobutanoic acid
CID 61156819
4-amino-2-[(3-methoxycarbonylbenzoyl)amino]-4-oxobutanoic acid
CID 108799677
4-amino-2-[(3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 16772747
(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 30110651
(2R)-2-[(3-acetylphenyl)sulfonylamino]-4-amino-4-oxobutanoic acid
CID 28538089
(2R)-4-amino-2-[(3,5-dibromobenzoyl)amino]-4-oxobutanoic acid
CID 114022564
N-tert-butyl-3-(tribromomethylsulfonyl)benzamide
CID 164778887
(2R)-4-amino-2-[(3-chloro-4-iodobenzoyl)amino]-4-oxobutanoic acid
CID 114004761
(2S)-4-amino-4-oxo-2-(quinoxaline-6-carbonylamino)butanoic acid
CID 63714065
(2S)-4-amino-2-[(4-fluoro-3-methylbenzoyl)amino]-4-oxobutanoic acid
CID 55230934

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid (CID 18717057) is 4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid is NC(=O)CC(NC(=O)c1cccc(S(=O)(=O)C(Br)(Br)Br)c1)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid?
The InChIKey is FLEZTTWVHCIYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br3N2O6S/c13-12(14,15)24(22,23)7-3-1-2-6(4-7)10(19)17-8(11(20)21)5-9(16)18/h1-4,8H,5H2,(H2,16,18)(H,17,19)(H,20,21).
What are the key properties of 4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid?
4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid has a molecular weight of 551.01 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-[[3-(tribromomethylsulfonyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 18717057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).