5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid

C8H12N2O3 — CID 62965259

IUPAC5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCC#N
InChIInChI=1S/C8H12N2O3/c1-6(5-8(12)13)4-7(11)10-3-2-9/h6H,3-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyJGOGOMDEYPNXNJ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.13
Rot. Bonds5

About 5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid

5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid (PubChem CID 62965259) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid
PubChem CID62965259
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCC#N
InChIInChI=1S/C8H12N2O3/c1-6(5-8(12)13)4-7(11)10-3-2-9/h6H,3-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyJGOGOMDEYPNXNJ-UHFFFAOYSA-N
XLogP0.13
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.13
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

N-(cyanomethyl)-3-methylbutanamide
CID 4630751
5-(2,2-dimethoxyethylamino)-3-methyl-5-oxopentanoic acid
CID 62965063
N-(cyanomethyl)-3,4,4-trimethylpentanamide
CID 63820858
5-[(2-amino-2-oxoethyl)amino]-3-methyl-5-oxopentanoic acid
CID 62966422
3-methyl-5-(2-methylbutylamino)-5-oxopentanoic acid
CID 62963901
5-(3-hydroxypropylamino)-3-methyl-5-oxopentanoic acid
CID 62966087
4-(cyanomethylamino)-4-oxobutanoic acid
CID 23023570
5-[2-(dimethylamino)propylamino]-3-methyl-5-oxopentanoic acid
CID 62966305
[4-(cyanomethylamino)-2-hydroxy-4-oxobutyl]carbamic acid
CID 91373270
5-[[2-(dimethylamino)-2-oxoethyl]amino]-3-methyl-5-oxopentanoic acid
CID 62963822
5-(4-aminobutylamino)-3-methyl-5-oxopentanoic acid
CID 62965238
strontium;hydride;3-methylpentanedioic acid
CID 173490798

Frequently Asked Questions

What is the IUPAC name of 5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid (CID 62965259) is 5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)NCC#N.
What is the InChIKey of 5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid?
The InChIKey is JGOGOMDEYPNXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-6(5-8(12)13)4-7(11)10-3-2-9/h6H,3-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid?
5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62965259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).