2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C12H14BrFN2O3S — CID 61201521

IUPAC2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C12H14BrFN2O3S/c1-20-5-4-9(11(17)18)15-12(19)16-10-6-7(13)2-3-8(10)14/h2-3,6,9H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyGBDYLBQVFUPJHL-UHFFFAOYSA-N
MW365.22 g/mol
LogP2.92
Rot. Bonds6

About 2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 61201521) has the molecular formula C12H14BrFN2O3S and a molecular weight of 365.22 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID61201521
Molecular FormulaC12H14BrFN2O3S
Molecular Weight365.22 g/mol
Exact Mass363.99
IUPAC Name2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1cc(Br)ccc1F)C(=O)O
InChIInChI=1S/C12H14BrFN2O3S/c1-20-5-4-9(11(17)18)15-12(19)16-10-6-7(13)2-3-8(10)14/h2-3,6,9H,4-5H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyGBDYLBQVFUPJHL-UHFFFAOYSA-N
XLogP2.92
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910045
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
(2S)-2-[(2-chloro-5-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107529791
(2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906141
2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107627451
(2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910096
2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 43106288
(2R)-2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910038
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
(2S)-2-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82682561

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 61201521) is 2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Nc1cc(Br)ccc1F)C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is GBDYLBQVFUPJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O3S/c1-20-5-4-9(11(17)18)15-12(19)16-10-6-7(13)2-3-8(10)14/h2-3,6,9H,4-5H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 365.22 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61201521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).