(2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide

C14H25N3O2S — CID 87590150

IUPAC(2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide
SMILESCC(C)[C@@H](NC(=O)[C@@H](N=C=S)C(C)(C)C)C(=O)N(C)C
InChIInChI=1S/C14H25N3O2S/c1-9(2)10(13(19)17(6)7)16-12(18)11(15-8-20)14(3,4)5/h9-11H,1-7H3,(H,16,18)/t10-,11-/m1/s1
InChIKeyWXNKJQFSALGREA-GHMZBOCLSA-N
MW299.44 g/mol
LogP1.73
Rot. Bonds5

About (2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide

(2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide (PubChem CID 87590150) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is (2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide
PubChem CID87590150
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name(2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide
SMILESCC(C)[C@@H](NC(=O)[C@@H](N=C=S)C(C)(C)C)C(=O)N(C)C
InChIInChI=1S/C14H25N3O2S/c1-9(2)10(13(19)17(6)7)16-12(18)11(15-8-20)14(3,4)5/h9-11H,1-7H3,(H,16,18)/t10-,11-/m1/s1
InChIKeyWXNKJQFSALGREA-GHMZBOCLSA-N
XLogP1.73
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N,N,3-trimethylbutanamide
CID 166777631
2-(ethylamino)-N,N,3-trimethylbutanamide
CID 143168828
methyl (2R)-2-isothiocyanato-3-methylbutanoate
CID 7160616
2-[(2-hydroxy-3-methylbutanoyl)amino]-3-methylbutanoic acid
CID 71336736
N,N,3-trimethyl-2-(2-methylpentan-3-ylamino)butanamide
CID 115711305
N-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2,6-difluorobenzamide
CID 42910277
(2S,3R)-3-hydroxy-N,N-dimethyl-2-(methylamino)butanamide
CID 163858053
2-(2-chloropropanoylamino)-N,N-dimethylpropanamide
CID 43578901
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 60730592
2-acetamido-N-(1-hydroxy-2-methylpropan-2-yl)-N,3-dimethylbutanamide
CID 113476033
N-[(2S)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 7613130
2-acetamido-N-(2-hydroxypropyl)-N,3-dimethylbutanamide
CID 62334399

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide?
The IUPAC name of (2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide (CID 87590150) is (2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide is CC(C)[C@@H](NC(=O)[C@@H](N=C=S)C(C)(C)C)C(=O)N(C)C.
What is the InChIKey of (2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide?
The InChIKey is WXNKJQFSALGREA-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-9(2)10(13(19)17(6)7)16-12(18)11(15-8-20)14(3,4)5/h9-11H,1-7H3,(H,16,18)/t10-,11-/m1/s1.
What are the key properties of (2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide?
(2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide has a molecular weight of 299.44 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]-2-isothiocyanato-3,3-dimethylbutanamide is sourced from PubChem (CID 87590150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).