2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid

C8H13N3O3 — CID 43442289

IUPAC2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)CC(=O)NCCC#N
InChIInChI=1S/C8H13N3O3/c1-11(6-8(13)14)5-7(12)10-4-2-3-9/h2,4-6H2,1H3,(H,10,12)(H,13,14)
InChIKeyUYNLFTLYPQGSJI-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.97
Rot. Bonds6

About 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid

2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid (PubChem CID 43442289) has the molecular formula C8H13N3O3 and a molecular weight of 199.21 g/mol. Its IUPAC name is 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid
PubChem CID43442289
Molecular FormulaC8H13N3O3
Molecular Weight199.21 g/mol
Exact Mass199.10
IUPAC Name2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)CC(=O)NCCC#N
InChIInChI=1S/C8H13N3O3/c1-11(6-8(13)14)5-7(12)10-4-2-3-9/h2,4-6H2,1H3,(H,10,12)(H,13,14)
InChIKeyUYNLFTLYPQGSJI-UHFFFAOYSA-N
XLogP-0.97
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-cyanoethyl)-2-[2-hydroxypropyl(methyl)amino]acetamide
CID 62333195
2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid
CID 79269459
2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid
CID 107440643
2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62821797
2-[2-cyanoethyl(methyl)amino]-N-(2-hydroxyethyl)acetamide
CID 43509540
3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 54925711
2-[2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]ethyl]benzoic acid
CID 104548748
N-(2-cyanoethyl)-2-[(2-fluorophenyl)methyl-methylamino]acetamide
CID 18124298
N-(2-cyanoethyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]acetamide
CID 18124296
2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid
CID 24707186
N-(2-cyanoethyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 18124279
5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933016

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid (CID 43442289) is 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid is CN(CC(=O)O)CC(=O)NCCC#N.
What is the InChIKey of 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid?
The InChIKey is UYNLFTLYPQGSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O3/c1-11(6-8(13)14)5-7(12)10-4-2-3-9/h2,4-6H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid?
2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid has a molecular weight of 199.21 g/mol, XLogP of -0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid is sourced from PubChem (CID 43442289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).