2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid

C11H19N3O3 — CID 79269459

IUPAC2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)CC(=O)NCCC#N
InChIInChI=1S/C11H19N3O3/c1-11(2,3)14(8-10(16)17)7-9(15)13-6-4-5-12/h4,6-8H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyAGGWLSUUAGRKAJ-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.20
Rot. Bonds6

About 2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid

2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid (PubChem CID 79269459) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid
PubChem CID79269459
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)CC(=O)NCCC#N
InChIInChI=1S/C11H19N3O3/c1-11(2,3)14(8-10(16)17)7-9(15)13-6-4-5-12/h4,6-8H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyAGGWLSUUAGRKAJ-UHFFFAOYSA-N
XLogP0.20
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]acetic acid
CID 43442289
2-[tert-butyl-[2-oxo-2-(prop-2-ynylamino)ethyl]amino]acetic acid
CID 79269288
5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933016
2-[[2-(2-cyanoethylamino)-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62821797
2-[(2-amino-2-oxoethyl)-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid
CID 107440643
3-[[2-(2-cyanoethylamino)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 54925711
N-(2-cyanoethyl)-2-[2-hydroxypropyl(methyl)amino]acetamide
CID 62333195
2-[tert-butyl-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid
CID 79262989
2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinyl-2-methylpropanoic acid
CID 81229467
N-(2-cyanoethyl)butanamide
CID 14899794
3-(N-[2-(2-cyanoethylamino)-2-oxoethyl]anilino)propanoic acid
CID 60839580
N-(2-cyanoethyl)-2-[2-cyanoethyl(2-methoxyethyl)amino]acetamide
CID 63286365

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid (CID 79269459) is 2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid is CC(C)(C)N(CC(=O)O)CC(=O)NCCC#N.
What is the InChIKey of 2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid?
The InChIKey is AGGWLSUUAGRKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-11(2,3)14(8-10(16)17)7-9(15)13-6-4-5-12/h4,6-8H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid?
2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid has a molecular weight of 241.29 g/mol, XLogP of 0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-[2-(2-cyanoethylamino)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 79269459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).