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

C10H17N3O3 — CID 62821797

IUPAC2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
SMILESCN(CC(=O)NCCC#N)C(C)(C)C(=O)O
InChIInChI=1S/C10H17N3O3/c1-10(2,9(15)16)13(3)7-8(14)12-6-4-5-11/h4,6-7H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyZKQWYBYWQPPYFQ-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.19
Rot. Bonds6

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

2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid (PubChem CID 62821797) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
PubChem CID62821797
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
SMILESCN(CC(=O)NCCC#N)C(C)(C)C(=O)O
InChIInChI=1S/C10H17N3O3/c1-10(2,9(15)16)13(3)7-8(14)12-6-4-5-11/h4,6-7H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyZKQWYBYWQPPYFQ-UHFFFAOYSA-N
XLogP-0.19
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.19
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]-2-methylpropanoic 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

2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid
CID 43442289
2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid
CID 79269459
N-(2-cyanoethyl)-2-[2-hydroxypropyl(methyl)amino]acetamide
CID 62333195
5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933016
2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid
CID 81229467
2-[[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62822305
N-(2-cyanoethyl)-2-methoxyacetamide
CID 60668880
2-[[2-(4-cyanoanilino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62822509
3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 54925711
N-(2-cyanoethyl)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]acetamide
CID 28572608
2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid
CID 107440643
N-(2-cyanoethyl)butanamide
CID 14899794

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid (CID 62821797) is 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid is CN(CC(=O)NCCC#N)C(C)(C)C(=O)O.
What is the InChIKey of 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is ZKQWYBYWQPPYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-10(2,9(15)16)13(3)7-8(14)12-6-4-5-11/h4,6-7H2,1-3H3,(H,12,14)(H,15,16).
What are the key properties of 2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 227.26 g/mol, XLogP of -0.19, 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]-2-methylpropanoic acid is sourced from PubChem (CID 62821797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).