5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid

C13H23NO4 — CID 90703682

IUPAC5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)CCCC(=O)O)C1OC1C
InChIInChI=1S/C13H23NO4/c1-8(2)7-10(13-9(3)18-13)14-11(15)5-4-6-12(16)17/h8-10,13H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyHMDVCTQFRKUKQL-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.56
Rot. Bonds8

About 5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid

5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid (PubChem CID 90703682) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid
PubChem CID90703682
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid
SMILESCC(C)CC(NC(=O)CCCC(=O)O)C1OC1C
InChIInChI=1S/C13H23NO4/c1-8(2)7-10(13-9(3)18-13)14-11(15)5-4-6-12(16)17/h8-10,13H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyHMDVCTQFRKUKQL-UHFFFAOYSA-N
XLogP1.56
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methyl-1-methylsulfanylpentan-2-yl)amino]-5-oxopentanoic acid
CID 18336464
5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 20586207
5-[[(1R)-1-carboxyethyl]amino]-5-oxopentanoic acid
CID 143725442
5-(3,3-dimethylbutan-2-ylamino)-5-oxopentanoic acid
CID 104827520
6-[(2-hydroxy-4-methylpentyl)amino]-6-oxohexanoic acid
CID 107151219
20-(1-hydroxyethylamino)-20-oxoicosanoic acid
CID 137417852
5-oxo-5-[[(2S)-3-oxopentan-2-yl]amino]pentanoic acid
CID 89296216
5-[[(1S)-1-cycloheptylethyl]amino]-5-oxopentanoic acid
CID 81391268
5-(1-cyclopropylethylcarbamoylamino)-5-oxopentanoic acid
CID 43533623
5-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-oxopentanoic acid
CID 106344071
6-[[(1R)-1-cyclopentylethyl]amino]-6-oxohexanoic acid
CID 81385721
(2S)-2-(4-carboxybutanoylamino)butanedioic acid
CID 87693716

Frequently Asked Questions

What is the IUPAC name of 5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid (CID 90703682) is 5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)CCCC(=O)O)C1OC1C.
What is the InChIKey of 5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid?
The InChIKey is HMDVCTQFRKUKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-8(2)7-10(13-9(3)18-13)14-11(15)5-4-6-12(16)17/h8-10,13H,4-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid?
5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid has a molecular weight of 257.33 g/mol, XLogP of 1.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-methyl-1-(3-methyloxiran-2-yl)butyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 90703682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).