(3R)-3-[[(S)-tert-butylsulfinyl]amino]-N-methoxy-N,4,4-trimethylpentanamide

C13H28N2O3S — CID 11266332

IUPAC(3R)-3-[[(S)-tert-butylsulfinyl]amino]-N-methoxy-N,4,4-trimethylpentanamide
SMILESCON(C)C(=O)C[C@@H](N[S@@](=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H28N2O3S/c1-12(2,3)10(9-11(16)15(7)18-8)14-19(17)13(4,5)6/h10,14H,9H2,1-8H3/t10-,19+/m1/s1
InChIKeyVBNCOJCTCXMRGP-DGIBIBHMSA-N
MW292.45 g/mol
LogP1.86
Rot. Bonds5

About (3R)-3-[[(S)-tert-butylsulfinyl]amino]-N-methoxy-N,4,4-trimethylpentanamide

(3R)-3-[[(S)-tert-butylsulfinyl]amino]-N-methoxy-N,4,4-trimethylpentanamide (PubChem CID 11266332) has the molecular formula C13H28N2O3S and a molecular weight of 292.45 g/mol. Its IUPAC name is (3R)-3-[[(S)-tert-butylsulfinyl]amino]-N-methoxy-N,4,4-trimethylpentanamide.

Molecular Properties

Compound Name(3R)-3-[[(S)-tert-butylsulfinyl]amino]-N-methoxy-N,4,4-trimethylpentanamide
PubChem CID11266332
Molecular FormulaC13H28N2O3S
Molecular Weight292.45 g/mol
Exact Mass292.18
IUPAC Name(3R)-3-[[(S)-tert-butylsulfinyl]amino]-N-methoxy-N,4,4-trimethylpentanamide
SMILESCON(C)C(=O)C[C@@H](N[S@@](=O)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H28N2O3S/c1-12(2,3)10(9-11(16)15(7)18-8)14-19(17)13(4,5)6/h10,14H,9H2,1-8H3/t10-,19+/m1/s1
InChIKeyVBNCOJCTCXMRGP-DGIBIBHMSA-N
XLogP1.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[methoxy(methyl)amino]-4,4-dimethyl-1-oxopentan-3-yl]-methylcarbamic acid
CID 170338570
N-methoxy-N,3-dimethylbutanamide
CID 10975620
tert-butyl N-[(3R)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl]carbamate
CID 24824434
3-hydroxy-N-methoxy-N-methylbutanamide
CID 73159357
tert-butyl N-[(3R)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 24824435
tert-butyl 2-amino-4-[methoxy(methyl)amino]-4-oxobutanoate
CID 90348684
(3R)-4,4,4-trichloro-3-hydroxy-N-methoxy-N-methylbutanamide
CID 11543342
methyl (2R,3R)-3-(tert-butylsulfinylamino)-2-hydroxy-2,4-dimethylpentanoate
CID 102319727
tert-butyl (2R)-4-[methoxy(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 57382108
(3S)-3-[[(R)-tert-butylsulfinyl]amino]-4-methylpentanoic acid
CID 11031847
ethyl (2S)-2-[[(R)-tert-butylsulfinyl]amino]propanoate
CID 10751477
N-methoxy-N,5,5-trimethylhexanamide
CID 89296256

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(S)-tert-butylsulfinyl]amino]-N-methoxy-N,4,4-trimethylpentanamide?
The IUPAC name of (3R)-3-[[(S)-tert-butylsulfinyl]amino]-N-methoxy-N,4,4-trimethylpentanamide (CID 11266332) is (3R)-3-[[(S)-tert-butylsulfinyl]amino]-N-methoxy-N,4,4-trimethylpentanamide.
What is the SMILES notation for (3R)-3-[[(S)-tert-butylsulfinyl]amino]-N-methoxy-N,4,4-trimethylpentanamide?
The canonical SMILES for (3R)-3-[[(S)-tert-butylsulfinyl]amino]-N-methoxy-N,4,4-trimethylpentanamide is CON(C)C(=O)C[C@@H](N[S@@](=O)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (3R)-3-[[(S)-tert-butylsulfinyl]amino]-N-methoxy-N,4,4-trimethylpentanamide?
The InChIKey is VBNCOJCTCXMRGP-DGIBIBHMSA-N. The full InChI is InChI=1S/C13H28N2O3S/c1-12(2,3)10(9-11(16)15(7)18-8)14-19(17)13(4,5)6/h10,14H,9H2,1-8H3/t10-,19+/m1/s1.
What are the key properties of (3R)-3-[[(S)-tert-butylsulfinyl]amino]-N-methoxy-N,4,4-trimethylpentanamide?
(3R)-3-[[(S)-tert-butylsulfinyl]amino]-N-methoxy-N,4,4-trimethylpentanamide has a molecular weight of 292.45 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(S)-tert-butylsulfinyl]amino]-N-methoxy-N,4,4-trimethylpentanamide is sourced from PubChem (CID 11266332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).