2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

C13H16BrFN2O3S — CID 43106288

IUPAC2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrFN2O3S/c1-21-5-4-11(12(18)19)17-13(20)16-7-8-2-3-10(15)9(14)6-8/h2-3,6,11H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeySYHHAYACXOQGGX-UHFFFAOYSA-N
MW379.25 g/mol
LogP2.59
Rot. Bonds7

About 2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 43106288) has the molecular formula C13H16BrFN2O3S and a molecular weight of 379.25 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID43106288
Molecular FormulaC13H16BrFN2O3S
Molecular Weight379.25 g/mol
Exact Mass378.00
IUPAC Name2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCc1ccc(F)c(Br)c1)C(=O)O
InChIInChI=1S/C13H16BrFN2O3S/c1-21-5-4-11(12(18)19)17-13(20)16-7-8-2-3-10(15)9(14)6-8/h2-3,6,11H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeySYHHAYACXOQGGX-UHFFFAOYSA-N
XLogP2.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 29030929
2-[(3-bromo-4-fluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 114019590
2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61201521
(2S)-2-[2-(4-fluorophenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 664276
(2R)-2-[(4-bromo-2,6-difluorobenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 104906141
(2R)-4-methylsulfanyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421210
N-[(3-bromo-4-fluorophenyl)methyl]propanamide
CID 91448069
2-[2-(4-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 108891031
2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106861975
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 16785909
(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910045
methyl (2S)-4-methylsulfanyl-2-[(4-sulfamoylphenyl)methylcarbamoylamino]butanoate
CID 663930

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 43106288) is 2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)NCc1ccc(F)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is SYHHAYACXOQGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O3S/c1-21-5-4-11(12(18)19)17-13(20)16-7-8-2-3-10(15)9(14)6-8/h2-3,6,11H,4-5,7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 379.25 g/mol, XLogP of 2.59, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 43106288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).