2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid

C15H19N3O3 — CID 79789852

IUPAC2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)N(CC#N)c1ccccc1)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-3-15(2,14(20)21)17-11-13(19)18(10-9-16)12-7-5-4-6-8-12/h4-8,17H,3,10-11H2,1-2H3,(H,20,21)
InChIKeyMXDSNBRLICKDEN-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.39
Rot. Bonds7

About 2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid

2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid (PubChem CID 79789852) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid
PubChem CID79789852
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NCC(=O)N(CC#N)c1ccccc1)C(=O)O
InChIInChI=1S/C15H19N3O3/c1-3-15(2,14(20)21)17-11-13(19)18(10-9-16)12-7-5-4-6-8-12/h4-8,17H,3,10-11H2,1-2H3,(H,20,21)
InChIKeyMXDSNBRLICKDEN-UHFFFAOYSA-N
XLogP1.39
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]propanoic acid
CID 83194262
2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanyl-2-methylpropanoic acid
CID 81230784
2-[[2-(N-ethylanilino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263468
ethyl 2-[2-[N-(cyanomethyl)anilino]-2-oxoethyl]sulfanylacetate
CID 78760511
N-(cyanomethyl)-2-[1-hydroxypropan-2-yl(methyl)amino]-N-phenylacetamide
CID 104554133
N-(2-cyanoethyl)-2,2-dimethyl-N-phenylbutanamide
CID 62679945
N-(cyanomethyl)-2-[ethyl(2-hydroxyethyl)amino]-N-phenylacetamide
CID 60685943
N-(cyanomethyl)-2-methyl-N-phenylpropanamide
CID 82126045
N-(cyanomethyl)-2-methyl-N-phenylbenzamide
CID 82131459
N-(cyanomethyl)-2-(3,4-dihydroxypyrrolidin-1-yl)-N-phenylacetamide
CID 106672579
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
N-(cyanomethyl)-2-(4-fluorophenyl)-N-phenylacetamide
CID 82134140

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid (CID 79789852) is 2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid is CCC(C)(NCC(=O)N(CC#N)c1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid?
The InChIKey is MXDSNBRLICKDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-3-15(2,14(20)21)17-11-13(19)18(10-9-16)12-7-5-4-6-8-12/h4-8,17H,3,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid?
2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid has a molecular weight of 289.33 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(cyanomethyl)anilino]-2-oxoethyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 79789852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).