5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid

C9H14N2O3 — CID 62933397

IUPAC5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NCC#N
InChIInChI=1S/C9H14N2O3/c1-9(2,6-8(13)14)5-7(12)11-4-3-10/h4-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyGMYNAQKADIZIIX-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.52
Rot. Bonds5

About 5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid

5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 62933397) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID62933397
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)NCC#N
InChIInChI=1S/C9H14N2O3/c1-9(2,6-8(13)14)5-7(12)11-4-3-10/h4-6H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyGMYNAQKADIZIIX-UHFFFAOYSA-N
XLogP0.52
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2-cyanoethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933016
N-(cyanomethyl)-3-methoxy-3-methylbutanamide
CID 103020097
4-(cyanomethylamino)-4-oxobutanoic acid
CID 23023570
3,3-dimethyl-5-oxo-5-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]pentanoic acid
CID 62933699
3,3-dimethyl-5-(2-methylbutylamino)-5-oxopentanoic acid
CID 62934606
5-[3-(dimethylamino)propylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 55157683
3,3-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoic acid
CID 58727729
5-(carbamoylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62934613
3,3-dimethyl-5-oxo-5-(2-sulfamoylethylamino)pentanoic acid
CID 62933176
5-(cyclobutylmethylamino)-3,3-dimethyl-5-oxopentanoic acid
CID 62933861
5-[(2-hydroxy-4-methylpentyl)amino]-3,3-dimethyl-5-oxopentanoic acid
CID 107151222
5-[(1-ethylcyclopropyl)methylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 106703695

Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid (CID 62933397) is 5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)NCC#N.
What is the InChIKey of 5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is GMYNAQKADIZIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-9(2,6-8(13)14)5-7(12)11-4-3-10/h4-6H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid?
5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethylamino)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 62933397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).