3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid

C11H10Br3NO6S — CID 18717058

IUPAC3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid
SMILESO=C(NC(CO)C(=O)O)c1ccccc1S(=O)(=O)C(Br)(Br)Br
InChIInChI=1S/C11H10Br3NO6S/c12-11(13,14)22(20,21)8-4-2-1-3-6(8)9(17)15-7(5-16)10(18)19/h1-4,7,16H,5H2,(H,15,17)(H,18,19)
InChIKeyPSDSZAPFWDEDBR-UHFFFAOYSA-N
MW523.98 g/mol
LogP1.43
Rot. Bonds5

About 3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid

3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid (PubChem CID 18717058) has the molecular formula C11H10Br3NO6S and a molecular weight of 523.98 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid
PubChem CID18717058
Molecular FormulaC11H10Br3NO6S
Molecular Weight523.98 g/mol
Exact Mass520.78
IUPAC Name3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid
SMILESO=C(NC(CO)C(=O)O)c1ccccc1S(=O)(=O)C(Br)(Br)Br
InChIInChI=1S/C11H10Br3NO6S/c12-11(13,14)22(20,21)8-4-2-1-3-6(8)9(17)15-7(5-16)10(18)19/h1-4,7,16H,5H2,(H,15,17)(H,18,19)
InChIKeyPSDSZAPFWDEDBR-UHFFFAOYSA-N
XLogP1.43
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.98
LogP ≤ 51.43
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

(2R)-4-methyl-2-[(2-methylsulfonylbenzoyl)amino]pentanoic acid
CID 41119776
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]-4-hydroxybutanoic acid
CID 107822726
2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxypropanoic acid
CID 110463513
2-[(2-propylsulfonylbenzoyl)amino]butanoic acid
CID 119224038
2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoic acid
CID 656417
3-hydroxy-2-[(2-propoxybenzoyl)amino]propanoic acid
CID 3102729
2-[[2-(aminomethyl)benzoyl]amino]-3-hydroxypropanoic acid
CID 82547100
(2R)-2-[(2-ethylsulfonylbenzoyl)amino]propanoic acid
CID 54991408
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]-3-hydroxypropanoic acid
CID 107949365
2-[[2-(tribromomethylsulfonyl)benzoyl]amino]ethanesulfonic acid
CID 23386760
3-hydroxy-2-[[2-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 3102731
(2R)-3-hydroxy-2-[(2-methoxy-2-phenylacetyl)amino]propanoic acid
CID 80750625

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid?
The IUPAC name of 3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid (CID 18717058) is 3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid is O=C(NC(CO)C(=O)O)c1ccccc1S(=O)(=O)C(Br)(Br)Br.
What is the InChIKey of 3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid?
The InChIKey is PSDSZAPFWDEDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br3NO6S/c12-11(13,14)22(20,21)8-4-2-1-3-6(8)9(17)15-7(5-16)10(18)19/h1-4,7,16H,5H2,(H,15,17)(H,18,19).
What are the key properties of 3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid?
3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid has a molecular weight of 523.98 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-(tribromomethylsulfonyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 18717058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).