tert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate

C13H25NO4 — CID 20810601

IUPACtert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate
SMILESCCCC(C)C(O)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-6-7-9(2)11(16)12(17)14-8-10(15)18-13(3,4)5/h9,11,16H,6-8H2,1-5H3,(H,14,17)
InChIKeyZLRINTSWDIAMBF-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.24
Rot. Bonds6

About tert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate

tert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate (PubChem CID 20810601) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate
PubChem CID20810601
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate
SMILESCCCC(C)C(O)C(=O)NCC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-6-7-9(2)11(16)12(17)14-8-10(15)18-13(3,4)5/h9,11,16H,6-8H2,1-5H3,(H,14,17)
InChIKeyZLRINTSWDIAMBF-UHFFFAOYSA-N
XLogP1.24
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(2-hydroxypropanoylamino)acetate
CID 169085959
N-(2,2-dihydroxyethyl)-2-hydroxy-3-methylhexanamide
CID 59918479
tert-butyl 2-[[(2S,3S)-2-acetylsulfanyl-3-methylpentanoyl]amino]acetate
CID 10804409
tert-butyl 2-[(2-acetamido-3-methylbutanoyl)amino]acetate
CID 142198552
2-hydroxy-3-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;3-methyl-2-oxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide
CID 158166842
methyl 2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]acetate
CID 21016958
tert-butyl 2-(heptan-2-ylamino)acetate
CID 60680829
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propanoate
CID 61498958
tert-butyl 2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetate
CID 91979596
tert-butyl 3-methylhexan-2-yl carbonate
CID 130432376
tert-butyl 2-(3-methylbutylamino)acetate
CID 15481673
tert-butyl 2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]acetate
CID 54958485

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate (CID 20810601) is tert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate is CCCC(C)C(O)C(=O)NCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate?
The InChIKey is ZLRINTSWDIAMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4/c1-6-7-9(2)11(16)12(17)14-8-10(15)18-13(3,4)5/h9,11,16H,6-8H2,1-5H3,(H,14,17).
What are the key properties of tert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate?
tert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate has a molecular weight of 259.35 g/mol, XLogP of 1.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-hydroxy-3-methylhexanoyl)amino]acetate is sourced from PubChem (CID 20810601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).