2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid

C8H13N3O3 — CID 43135817

IUPAC2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid
SMILESCN(CCC#N)C(=O)N(C)CC(=O)O
InChIInChI=1S/C8H13N3O3/c1-10(5-3-4-9)8(14)11(2)6-7(12)13/h3,5-6H2,1-2H3,(H,12,13)
InChIKeyLHAVWSFSTQPTSC-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.03
Rot. Bonds4

About 2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid

2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid (PubChem CID 43135817) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid
PubChem CID43135817
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid
SMILESCN(CCC#N)C(=O)N(C)CC(=O)O
InChIInChI=1S/C8H13N3O3/c1-10(5-3-4-9)8(14)11(2)6-7(12)13/h3,5-6H2,1-2H3,(H,12,13)
InChIKeyLHAVWSFSTQPTSC-UHFFFAOYSA-N
XLogP-0.03
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[Methyl-[methyl(3,3,3-trifluoropropyl)carbamoyl]amino]acetic acid
CID 65537762
2-[[2-Cyanoethyl(methyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266024
2-[[2-Cyanoethyl(ethyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266051
2-[[2-Cyanopropyl(methyl)carbamoyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266127
2-[[Ethyl(methyl)carbamoyl]-methylamino]acetic acid
CID 43263682
CID 59963615
CID 59963615
Bis(carbon dioxide);2-[dimethylcarbamoyl(ethyl)amino]acetic acid
CID 91427953
2-[Ethyl-[ethyl(methyl)carbamoyl]amino]acetic acid
CID 20673618
2-[Dimethylcarbamoyl(methyl)amino]acetic acid
CID 43135260
2-[Diethylcarbamoyl(methyl)amino]acetic acid
CID 43135261
2-[Methyl-[methyl(propan-2-yl)carbamoyl]amino]acetic acid
CID 43135719
2-[Dipropylcarbamoyl(methyl)amino]acetic acid
CID 43135727

Frequently Asked Questions

What is the IUPAC name of 2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid (CID 43135817) is 2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid is CN(CCC#N)C(=O)N(C)CC(=O)O.
What is the InChIKey of 2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid?
The InChIKey is LHAVWSFSTQPTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-10(5-3-4-9)8(14)11(2)6-7(12)13/h3,5-6H2,1-2H3,(H,12,13).
What are the key properties of 2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid?
2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid has a molecular weight of 199.21 g/mol, XLogP of -0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-cyanoethyl(methyl)carbamoyl]-methylamino]acetic acid is sourced from PubChem (CID 43135817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).