(4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate

C15H29NO3S — CID 91314950

IUPAC(4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate
SMILESCSCCC(OC(=O)C(C)(C)C)C(N)C(=O)C(C)(C)C
InChIInChI=1S/C15H29NO3S/c1-14(2,3)12(17)11(16)10(8-9-20-7)19-13(18)15(4,5)6/h10-11H,8-9,16H2,1-7H3
InChIKeyQEQQNKCFRCWVKE-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.64
Rot. Bonds6

About (4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate

(4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate (PubChem CID 91314950) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is (4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate
PubChem CID91314950
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC Name(4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate
SMILESCSCCC(OC(=O)C(C)(C)C)C(N)C(=O)C(C)(C)C
InChIInChI=1S/C15H29NO3S/c1-14(2,3)12(17)11(16)10(8-9-20-7)19-13(18)15(4,5)6/h10-11H,8-9,16H2,1-7H3
InChIKeyQEQQNKCFRCWVKE-UHFFFAOYSA-N
XLogP2.64
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate with MolForge

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Related Compounds

[3-amino-1-(3,4-dihydroxyphenyl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate
CID 90824163
diaminomethyl 2,2-dimethylpropanoate
CID 163435332
2-(2,2-dimethylpropanoyloxy)-3-methylsulfanylpropanoic acid
CID 123712094
methyl 2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylpropanoate
CID 104907366
[3-amino-1-(5-hydroxy-1H-indol-3-yl)-5,5-dimethyl-4-oxohexan-2-yl] 2,2-dimethylpropanoate
CID 90724467
(4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile
CID 151936655
(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
CID 158198459
2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909740
2-amino-4-methylsulfanylbutanoic acid
CID 876
4-amino-2,2-dimethylheptan-3-one
CID 116554671
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496

Frequently Asked Questions

What is the IUPAC name of (4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate?
The IUPAC name of (4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate (CID 91314950) is (4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate is CSCCC(OC(=O)C(C)(C)C)C(N)C(=O)C(C)(C)C.
What is the InChIKey of (4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate?
The InChIKey is QEQQNKCFRCWVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-14(2,3)12(17)11(16)10(8-9-20-7)19-13(18)15(4,5)6/h10-11H,8-9,16H2,1-7H3.
What are the key properties of (4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate?
(4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate has a molecular weight of 303.47 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-6,6-dimethyl-1-methylsulfanyl-5-oxoheptan-3-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 91314950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).