2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid

C16H27NO6 — CID 69331188

IUPAC2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid
SMILESCC(=O)OC(OC(=O)C(N)C1(CC(=O)O)CCCCC1)C(C)C
InChIInChI=1S/C16H27NO6/c1-10(2)15(22-11(3)18)23-14(21)13(17)16(9-12(19)20)7-5-4-6-8-16/h10,13,15H,4-9,17H2,1-3H3,(H,19,20)
InChIKeyJYPAIGNBSHOFRI-UHFFFAOYSA-N
MW329.39 g/mol
LogP1.83
Rot. Bonds7

About 2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid

2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid (PubChem CID 69331188) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is 2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid
PubChem CID69331188
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid
SMILESCC(=O)OC(OC(=O)C(N)C1(CC(=O)O)CCCCC1)C(C)C
InChIInChI=1S/C16H27NO6/c1-10(2)15(22-11(3)18)23-14(21)13(17)16(9-12(19)20)7-5-4-6-8-16/h10,13,15H,4-9,17H2,1-3H3,(H,19,20)
InChIKeyJYPAIGNBSHOFRI-UHFFFAOYSA-N
XLogP1.83
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[1-(1-amino-2-oxopropyl)cyclohexyl]acetic acid
CID 70185847
2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid
CID 68800596
2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid
CID 11959209
(1-chloro-2-methylpropyl) 2-amino-2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate
CID 174574455
2-[1-[1-amino-2-oxo-2-(2-oxo-1,2-diphenylethoxy)ethyl]cyclohexyl]acetic acid
CID 90807412
2-(1-butan-2-ylcyclohexyl)acetic acid
CID 83819034
2-(1-butan-2-ylcyclopentyl)acetic acid
CID 83817372
2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid
CID 11959210
1-(1-ethylcyclohexyl)butyl acetate
CID 170557239
2-[1-[[[(2R)-4-methyl-3-oxopentan-2-yl]oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 66863907
(2,5-dimethyl-4-oxohexan-3-yl) 2-(1-acetyloxycyclohexyl)-2-aminoacetate
CID 91408337
1-[1-amino-2-[1-(2-methylpropanoyloxy)ethoxy]-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 67294321

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid (CID 69331188) is 2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid is CC(=O)OC(OC(=O)C(N)C1(CC(=O)O)CCCCC1)C(C)C.
What is the InChIKey of 2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid?
The InChIKey is JYPAIGNBSHOFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO6/c1-10(2)15(22-11(3)18)23-14(21)13(17)16(9-12(19)20)7-5-4-6-8-16/h10,13,15H,4-9,17H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid?
2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid has a molecular weight of 329.39 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 69331188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).