methyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate

C12H20N2O4 — CID 113330459

IUPACmethyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate
SMILESCCC(C#N)C(=O)N(CCOC)CCC(=O)OC
InChIInChI=1S/C12H20N2O4/c1-4-10(9-13)12(16)14(7-8-17-2)6-5-11(15)18-3/h10H,4-8H2,1-3H3
InChIKeyJMFRPUFROSXAMH-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.57
Rot. Bonds8

About methyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate

methyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate (PubChem CID 113330459) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate
PubChem CID113330459
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namemethyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate
SMILESCCC(C#N)C(=O)N(CCOC)CCC(=O)OC
InChIInChI=1S/C12H20N2O4/c1-4-10(9-13)12(16)14(7-8-17-2)6-5-11(15)18-3/h10H,4-8H2,1-3H3
InChIKeyJMFRPUFROSXAMH-UHFFFAOYSA-N
XLogP0.57
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate
CID 113330524
methyl 3-[2-chloropropanoyl(2-methoxyethyl)amino]propanoate
CID 115534206
methyl 3-[2-methoxyethyl(2-methylpentanoyl)amino]propanoate
CID 78959268
methyl 3-[2-ethylhexanoyl(2-methoxyethyl)amino]propanoate
CID 115535566
methyl 3-[2-methoxyethyl-(2-methylsulfanylacetyl)amino]propanoate
CID 78958925
methyl 3-[2-methoxyethyl(octanoyl)amino]propanoate
CID 78959043
methyl 3-[heptanoyl(2-methoxyethyl)amino]propanoate
CID 78959098
methyl 3-[(2-chloro-2-phenylacetyl)-(2-methoxyethyl)amino]propanoate
CID 115534215
methyl 3-[3,3-dimethylbutanoyl(2-methoxyethyl)amino]propanoate
CID 78959557
methyl 3-[2-ethylbutyl(2-methoxyethyl)amino]propanoate
CID 82930234
methyl 3-[1-cyanobutan-2-yl(methyl)amino]propanoate
CID 62013597
methyl 3-[2-methoxyethyl(3,4,4-trimethylpentanoyl)amino]propanoate
CID 78958993

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate?
The IUPAC name of methyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate (CID 113330459) is methyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate?
The canonical SMILES for methyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate is CCC(C#N)C(=O)N(CCOC)CCC(=O)OC.
What is the InChIKey of methyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate?
The InChIKey is JMFRPUFROSXAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-4-10(9-13)12(16)14(7-8-17-2)6-5-11(15)18-3/h10H,4-8H2,1-3H3.
What are the key properties of methyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate?
methyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate has a molecular weight of 256.30 g/mol, XLogP of 0.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-cyanobutanoyl(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 113330459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).