2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid

C12H16BrNO4S — CID 122067840

IUPAC2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H16BrNO4S/c1-8(2)11(12(15)16)14-19(17,18)7-9-4-3-5-10(13)6-9/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKeyKVHUFUDLJOJDOJ-UHFFFAOYSA-N
MW350.23 g/mol
LogP1.98
Rot. Bonds6

About 2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid

2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid (PubChem CID 122067840) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid
PubChem CID122067840
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid
SMILESCC(C)C(NS(=O)(=O)Cc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C12H16BrNO4S/c1-8(2)11(12(15)16)14-19(17,18)7-9-4-3-5-10(13)6-9/h3-6,8,11,14H,7H2,1-2H3,(H,15,16)
InChIKeyKVHUFUDLJOJDOJ-UHFFFAOYSA-N
XLogP1.98
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic 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

1-(3-bromophenyl)-N-[(2S)-3-methylbutan-2-yl]methanesulfonamide
CID 100572279
1-(3-bromophenyl)-N-(3-methylbutan-2-yl)methanesulfonamide
CID 133250176
(2R)-2-[[2-[(3-bromophenyl)methylsulfonyl]acetyl]amino]-3-methylbutanoic acid
CID 119368324
2-[(3,4-dimethylphenyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122068003
2-[(3-fluoro-4-methylphenyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122067921
(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 30070773
2-[[(3-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylbutanoic acid
CID 61416271
2-[(3-bromophenyl)methylsulfonyl]acetic acid
CID 24709843
2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid
CID 5005575
(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 28828771
3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid
CID 122067769
2-[(3-bromophenyl)methylsulfonylamino]-N,N-diethylacetamide
CID 22301493

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid (CID 122067840) is 2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid is CC(C)C(NS(=O)(=O)Cc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid?
The InChIKey is KVHUFUDLJOJDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-8(2)11(12(15)16)14-19(17,18)7-9-4-3-5-10(13)6-9/h3-6,8,11,14H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid?
2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid has a molecular weight of 350.23 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 122067840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).