ethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate

C12H22N2O4 — CID 55003873

IUPACethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C(NC(C)=O)C(C)C
InChIInChI=1S/C12H22N2O4/c1-6-18-10(16)7-14(5)12(17)11(8(2)3)13-9(4)15/h8,11H,6-7H2,1-5H3,(H,13,15)
InChIKeyYTRXENBAOQFBGA-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.17
Rot. Bonds6

About ethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate

ethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate (PubChem CID 55003873) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is ethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate
PubChem CID55003873
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Nameethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C(NC(C)=O)C(C)C
InChIInChI=1S/C12H22N2O4/c1-6-18-10(16)7-14(5)12(17)11(8(2)3)13-9(4)15/h8,11H,6-7H2,1-5H3,(H,13,15)
InChIKeyYTRXENBAOQFBGA-UHFFFAOYSA-N
XLogP0.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-N-(2-hydroxypropyl)-N,3-dimethylbutanamide
CID 62334399
ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate
CID 61021307
ethyl 2-[2-acetamidopropanoyl(ethyl)amino]acetate
CID 54900981
2-acetamido-N,N-diethyl-3-methylbutanamide
CID 60635909
ethyl 2-[(2-acetamidoacetyl)-methylamino]acetate
CID 55207467
2-acetamido-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
CID 18114298
4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 173060175
2-acetamido-N-(1-hydroxy-2-methylpropan-2-yl)-N,3-dimethylbutanamide
CID 113476033
ethyl 2-[[2-[acetyl(methyl)amino]acetyl]-methylamino]acetate
CID 55207593
ethyl 2-[dimethylcarbamothioyl(methyl)amino]acetate
CID 14401485
ethyl 2-[2-[(4-chlorobenzoyl)amino]propanoyl-methylamino]acetate
CID 171703685
2-acetamido-N-[2-(3,5-dimethylphenoxy)ethyl]-N,3-dimethylbutanamide
CID 18119674

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate?
The IUPAC name of ethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate (CID 55003873) is ethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate?
The canonical SMILES for ethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate is CCOC(=O)CN(C)C(=O)C(NC(C)=O)C(C)C.
What is the InChIKey of ethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate?
The InChIKey is YTRXENBAOQFBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-6-18-10(16)7-14(5)12(17)11(8(2)3)13-9(4)15/h8,11H,6-7H2,1-5H3,(H,13,15).
What are the key properties of ethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate?
ethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate has a molecular weight of 258.32 g/mol, XLogP of 0.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-acetamido-3-methylbutanoyl)-methylamino]acetate is sourced from PubChem (CID 55003873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).