methyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate

C10H17N3O3 — CID 65444021

IUPACmethyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate
SMILESCOC(=O)C(CN(C)CCC#N)NC(C)=O
InChIInChI=1S/C10H17N3O3/c1-8(14)12-9(10(15)16-3)7-13(2)6-4-5-11/h9H,4,6-7H2,1-3H3,(H,12,14)
InChIKeyUHJMZEDNVKTQNL-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.49
Rot. Bonds6

About methyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate

methyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate (PubChem CID 65444021) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate
PubChem CID65444021
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Namemethyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate
SMILESCOC(=O)C(CN(C)CCC#N)NC(C)=O
InChIInChI=1S/C10H17N3O3/c1-8(14)12-9(10(15)16-3)7-13(2)6-4-5-11/h9H,4,6-7H2,1-3H3,(H,12,14)
InChIKeyUHJMZEDNVKTQNL-UHFFFAOYSA-N
XLogP-0.49
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate?
The IUPAC name of methyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate (CID 65444021) is methyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate is COC(=O)C(CN(C)CCC#N)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate?
The InChIKey is UHJMZEDNVKTQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-8(14)12-9(10(15)16-3)7-13(2)6-4-5-11/h9H,4,6-7H2,1-3H3,(H,12,14).
What are the key properties of methyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate?
methyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate has a molecular weight of 227.26 g/mol, XLogP of -0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[2-cyanoethyl(methyl)amino]propanoate is sourced from PubChem (CID 65444021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).