2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid

C12H14BrNO3S — CID 3847081

IUPAC2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)O
InChIInChI=1S/C12H14BrNO3S/c1-18-7-6-10(12(16)17)14-11(15)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyKQLXHMZMXYSHIG-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.39
Rot. Bonds6

About 2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid

2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 3847081) has the molecular formula C12H14BrNO3S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID3847081
Molecular FormulaC12H14BrNO3S
Molecular Weight332.22 g/mol
Exact Mass330.99
IUPAC Name2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccccc1Br)C(=O)O
InChIInChI=1S/C12H14BrNO3S/c1-18-7-6-10(12(16)17)14-11(15)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyKQLXHMZMXYSHIG-UHFFFAOYSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-ethylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906144
2-bromo-N-[(2S)-1-(2,2-dimethylhydrazinyl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9164086
2-bromo-N-[(2S)-4-methylsulfanyl-1-oxo-1-(4-phenylanilino)butan-2-yl]benzamide
CID 2473835
2-bromo-N-[(2R)-1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 9165453
2-bromo-N-[1-(1-hydroxypropan-2-ylamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 78857059
(2S)-4-methylsulfanyl-2-[(2-propanoylbenzoyl)amino]butanoic acid
CID 67364924
2-bromo-N-[(2S)-1-[methoxy(methyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51708474
2-bromo-N-[(2S)-1-(ethoxyamino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 51927561
N-[1-[(2-anilino-2-oxoethyl)amino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-bromobenzamide
CID 55861268
2-bromo-N-[4-methylsulfanyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide
CID 46562958
(2S)-2-[(2-butanoylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 67365051
2-bromo-N-[1-(3-methylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
CID 43001578

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 3847081) is 2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is KQLXHMZMXYSHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3S/c1-18-7-6-10(12(16)17)14-11(15)8-4-2-3-5-9(8)13/h2-5,10H,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid?
2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 332.22 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromobenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3847081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).