(4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one

C13H27NO2 — CID 138500390

IUPAC(4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one
SMILESCOCC[C@H](NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-12(2,3)11(15)10(8-9-16-7)14-13(4,5)6/h10,14H,8-9H2,1-7H3/t10-/m0/s1
InChIKeyGQEYRHRSGLGDNO-JTQLQIEISA-N
MW229.36 g/mol
LogP2.39
Rot. Bonds5

About (4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one

(4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one (PubChem CID 138500390) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is (4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one.

Molecular Properties

Compound Name(4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one
PubChem CID138500390
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name(4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one
SMILESCOCC[C@H](NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C13H27NO2/c1-12(2,3)11(15)10(8-9-16-7)14-13(4,5)6/h10,14H,8-9H2,1-7H3/t10-/m0/s1
InChIKeyGQEYRHRSGLGDNO-JTQLQIEISA-N
XLogP2.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one with MolForge

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Related Compounds

(4S)-4-(tert-butylamino)-2,2-dimethyl-6-sulfanylhexan-3-one
CID 177273327
(4S)-4-(tert-butylamino)-2,2,8,8-tetramethylnonane-3,7-dione
CID 140940119
1-amino-2-(tert-butylamino)-4,4-dimethylpentan-3-one
CID 58520717
(2S)-2-(tert-butylamino)-4,4-dimethyl-1-sulfanylpentan-3-one
CID 130318731
8-methoxy-2,2,4-trimethyloctan-3-one
CID 135139725
[(5S)-5-(tert-butylamino)-7,7-dimethyl-6-oxooctyl]-(diaminomethylidene)azanium
CID 169301958
4-(tert-butylamino)-6-cyclopentyl-2,2-dimethylhexan-3-one;methane
CID 161063092
4-(tert-butylamino)-2,2,6,6,7-pentamethyloctan-3-one;methane
CID 157099721
2-[(2R)-2-(tert-butylamino)-4,4-dimethyl-3-oxopentyl]sulfanylethyl acetate
CID 134274101
methyl 2-(ethylamino)-4-methoxybutanoate
CID 63041387
methyl 4-methoxy-2-(propan-2-ylamino)butanoate
CID 63038753
(2S)-2-(tert-butylamino)-N-[(4S)-8-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-2,2-dimethyl-3-oxooctan-4-yl]-3-methylbutanamide
CID 146394059

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one?
The IUPAC name of (4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one (CID 138500390) is (4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one.
What is the SMILES notation for (4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one?
The canonical SMILES for (4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one is COCC[C@H](NC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of (4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one?
The InChIKey is GQEYRHRSGLGDNO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H27NO2/c1-12(2,3)11(15)10(8-9-16-7)14-13(4,5)6/h10,14H,8-9H2,1-7H3/t10-/m0/s1.
What are the key properties of (4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one?
(4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one has a molecular weight of 229.36 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(tert-butylamino)-6-methoxy-2,2-dimethylhexan-3-one is sourced from PubChem (CID 138500390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).