2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C13H17BrN2O3S — CID 107627451

IUPAC2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1cccc(Br)c1C)C(=O)O
InChIInChI=1S/C13H17BrN2O3S/c1-8-9(14)4-3-5-10(8)15-13(19)16-11(12(17)18)6-7-20-2/h3-5,11H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyGNGBMIHYNVPECT-UHFFFAOYSA-N
MW361.26 g/mol
LogP3.09
Rot. Bonds6

About 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 107627451) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID107627451
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1cccc(Br)c1C)C(=O)O
InChIInChI=1S/C13H17BrN2O3S/c1-8-9(14)4-3-5-10(8)15-13(19)16-11(12(17)18)6-7-20-2/h3-5,11H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyGNGBMIHYNVPECT-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

Analyze 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 107627351
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910045
2-[(2-ethyl-6-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61182358
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
2-(2-bromoanilino)-4-methylsulfanylbutanoic acid
CID 60993833
2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61201521
(2R)-2-[(2-cyano-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909928

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 107627451) is 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Nc1cccc(Br)c1C)C(=O)O.
What is the InChIKey of 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is GNGBMIHYNVPECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-8-9(14)4-3-5-10(8)15-13(19)16-11(12(17)18)6-7-20-2/h3-5,11H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(3-bromo-2-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-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 107627451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).