tert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate

C17H33NO3 — CID 162230158

IUPACtert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate
SMILESCC(C)CC(=O)CCC(NC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO3/c1-12(2)11-13(19)9-10-14(18-16(3,4)5)15(20)21-17(6,7)8/h12,14,18H,9-11H2,1-8H3
InChIKeyOTPRXRNGQXVPCW-UHFFFAOYSA-N
MW299.46 g/mol
LogP3.48
Rot. Bonds7

About tert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate

tert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate (PubChem CID 162230158) has the molecular formula C17H33NO3 and a molecular weight of 299.46 g/mol. Its IUPAC name is tert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate.

Molecular Properties

Compound Nametert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate
PubChem CID162230158
Molecular FormulaC17H33NO3
Molecular Weight299.46 g/mol
Exact Mass299.25
IUPAC Nametert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate
SMILESCC(C)CC(=O)CCC(NC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H33NO3/c1-12(2)11-13(19)9-10-14(18-16(3,4)5)15(20)21-17(6,7)8/h12,14,18H,9-11H2,1-8H3
InChIKeyOTPRXRNGQXVPCW-UHFFFAOYSA-N
XLogP3.48
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid
CID 54041640
(4S)-4-(tert-butylamino)-5-methoxy-5-oxopentanoic acid;hydrochloride
CID 164588662
4-[[1,3-bis[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 87722888
(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 155043416
(4S)-4-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58427308
tert-butyl (2S)-5-amino-2-methyl-5-oxopentanoate;ethane;2-methylpropan-1-ol;propane
CID 177324912
5-(tert-butylamino)-1,11-dihydroxy-2,10-bis(hydroxymethyl)undecane-4,8-dione
CID 157158562
tert-butyl (2S)-4-(2-azidoethylamino)-2-(tert-butylamino)butanoate
CID 176583516
1-(tert-butylamino)-5-methylhexan-3-one
CID 116557850
ditert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 86647571
tert-butyl 2-(2-methylpropylamino)pentanoate
CID 75458085
tert-butyl 3-(tert-butylamino)-2-methylpropanoate
CID 46318602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate?
The IUPAC name of tert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate (CID 162230158) is tert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate.
What is the SMILES notation for tert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate?
The canonical SMILES for tert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate is CC(C)CC(=O)CCC(NC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate?
The InChIKey is OTPRXRNGQXVPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO3/c1-12(2)11-13(19)9-10-14(18-16(3,4)5)15(20)21-17(6,7)8/h12,14,18H,9-11H2,1-8H3.
What are the key properties of tert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate?
tert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate has a molecular weight of 299.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(tert-butylamino)-7-methyl-5-oxooctanoate is sourced from PubChem (CID 162230158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).