2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid

C12H13BrFNO3S — CID 114019590

IUPAC2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C12H13BrFNO3S/c1-19-5-4-10(12(17)18)15-11(16)7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyMRUBMWAOAMEADP-UHFFFAOYSA-N
MW350.21 g/mol
LogP2.52
Rot. Bonds6

About 2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid

2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 114019590) has the molecular formula C12H13BrFNO3S and a molecular weight of 350.21 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID114019590
Molecular FormulaC12H13BrFNO3S
Molecular Weight350.21 g/mol
Exact Mass348.98
IUPAC Name2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)c1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C12H13BrFNO3S/c1-19-5-4-10(12(17)18)15-11(16)7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18)
InChIKeyMRUBMWAOAMEADP-UHFFFAOYSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906100
(2S)-2-[(3-bromo-4-fluorobenzoyl)amino]butanedioic acid
CID 107949396
(2S)-2-[(4-fluoro-3-nitrobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61152135
2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 43106288
(2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906141
(2S)-2-[(3,4-dimethoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 2190462
(2R)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906231
2-[(3-amino-4-chlorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 61157151
(2S)-2-[(2-fluoro-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 62515997
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-4-methylsulfanylbutanoic acid
CID 43084945
2-[(3-bromo-5-methylbenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 113460475
2-[(2,4-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 16778381

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid (CID 114019590) is 2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)c1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is MRUBMWAOAMEADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3S/c1-19-5-4-10(12(17)18)15-11(16)7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid?
2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 350.21 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 114019590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).