5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid

C10H16N2O3 — CID 62933016

IUPAC5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NCCC#N
InChIInChI=1S/C10H16N2O3/c1-10(2,7-9(14)15)6-8(13)12-5-3-4-11/h3,5-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyYHUAUVHFURGYPS-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.91
Rot. Bonds6

About 5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid

5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 62933016) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID62933016
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NCCC#N
InChIInChI=1S/C10H16N2O3/c1-10(2,7-9(14)15)6-8(13)12-5-3-4-11/h3,5-7H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyYHUAUVHFURGYPS-UHFFFAOYSA-N
XLogP0.91
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid (CID 62933016) is 5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)NCCC#N.
What is the InChIKey of 5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is YHUAUVHFURGYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-10(2,7-9(14)15)6-8(13)12-5-3-4-11/h3,5-7H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid?
5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 212.25 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 62933016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).