2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C13H17BrN2O3S — CID 61181164

IUPAC2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1ccc(C)cc1Br)C(=O)O
InChIInChI=1S/C13H17BrN2O3S/c1-8-3-4-10(9(14)7-8)15-13(19)16-11(12(17)18)5-6-20-2/h3-4,7,11H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyHTLHLIKKGDCFFN-UHFFFAOYSA-N
MW361.26 g/mol
LogP3.09
Rot. Bonds6

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

2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 61181164) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID61181164
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1ccc(C)cc1Br)C(=O)O
InChIInChI=1S/C13H17BrN2O3S/c1-8-3-4-10(9(14)7-8)15-13(19)16-11(12(17)18)5-6-20-2/h3-4,7,11H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyHTLHLIKKGDCFFN-UHFFFAOYSA-N
XLogP3.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 53.09
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
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893
2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanedioic acid
CID 61182556
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107627451
2-[[(Z)-3-(2-bromo-4-methylanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846833
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312
2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61201521
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
2-[(2-bromo-5-methylphenyl)carbamoylamino]pentanedioic acid
CID 82747545
2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107605894

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 61181164) is 2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Nc1ccc(C)cc1Br)C(=O)O.
What is the InChIKey of 2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is HTLHLIKKGDCFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-8-3-4-10(9(14)7-8)15-13(19)16-11(12(17)18)5-6-20-2/h3-4,7,11H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 361.26 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61181164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).