(2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid

C7H12N2O4S — CID 79013654

IUPAC(2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)CC#N)C(=O)O
InChIInChI=1S/C7H12N2O4S/c1-5(2)6(7(10)11)9-14(12,13)4-3-8/h5-6,9H,4H2,1-2H3,(H,10,11)/t6-/m1/s1
InChIKeyLDVCJLJOWBWUMQ-ZCFIWIBFSA-N
MW220.25 g/mol
LogP-0.46
Rot. Bonds5

About (2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid

(2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid (PubChem CID 79013654) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is (2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid
PubChem CID79013654
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name(2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)CC#N)C(=O)O
InChIInChI=1S/C7H12N2O4S/c1-5(2)6(7(10)11)9-14(12,13)4-3-8/h5-6,9H,4H2,1-2H3,(H,10,11)/t6-/m1/s1
InChIKeyLDVCJLJOWBWUMQ-ZCFIWIBFSA-N
XLogP-0.46
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-(cyanomethylsulfonylamino)-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

(2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid
CID 104965161
3-methyl-2-(3-methylbutylsulfonylamino)butanoic acid
CID 63856585
N-[(2R)-1-aminopropan-2-yl]-1-cyanomethanesulfonamide
CID 104877235
2-(4-methoxybutylsulfonylamino)-3-methylbutanoic acid
CID 122067962
2-(2-ethoxyethylsulfonylamino)-3-methylbutanoic acid
CID 63245503
(2R)-5-amino-2-(cyanomethylsulfonylamino)-5-oxopentanoic acid
CID 107830160
(2S)-2-(2-cyanoethylamino)-3-methylbutanoic acid
CID 11665476
2-(ethylsulfonylamino)-3-hydroxybutanoic acid
CID 16776843
3-methyl-2-(2-phenylmethoxyethylsulfonylamino)butanoic acid
CID 122067769
2-[(3-bromophenyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122067840
(2S)-3-methyl-2-(propylsulfamoylamino)butanoic acid
CID 104977826
(2S)-2-(benzenesulfonamido)-3-methylbutanoic acid;methane
CID 158887122

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid (CID 79013654) is (2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid is CC(C)[C@@H](NS(=O)(=O)CC#N)C(=O)O.
What is the InChIKey of (2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid?
The InChIKey is LDVCJLJOWBWUMQ-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H12N2O4S/c1-5(2)6(7(10)11)9-14(12,13)4-3-8/h5-6,9H,4H2,1-2H3,(H,10,11)/t6-/m1/s1.
What are the key properties of (2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid?
(2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid has a molecular weight of 220.25 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(cyanomethylsulfonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 79013654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).