4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid

C13H24N2O4 — CID 115439956

IUPAC4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCCC(C)(N)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H24N2O4/c1-3-4-12(2,14)10(16)15-9-13(11(17)18)5-7-19-8-6-13/h3-9,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWYMFGKYFBSWOMK-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.50
Rot. Bonds6

About 4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid

4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115439956) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115439956
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCCCC(C)(N)C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H24N2O4/c1-3-4-12(2,14)10(16)15-9-13(11(17)18)5-7-19-8-6-13/h3-9,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyWYMFGKYFBSWOMK-UHFFFAOYSA-N
XLogP0.50
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(2-amino-2-methylpentanoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 113311179
4-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439832
2-amino-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-2-methylpentanamide;hydrochloride
CID 119749451
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[[(2-methyl-2-phenylpropanoyl)amino]methyl]oxane-4-carboxylic acid
CID 120543239
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
2-amino-N-[[1-(2-hydroxyethyl)cyclopentyl]methyl]-2-methylpentanamide
CID 119817843
1-[[(2-amino-2-methylpropanoyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115444450
4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid
CID 115438425
4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid
CID 120542139
2-amino-2-methyl-N-[(1-phenylcyclopropyl)methyl]pentanamide;hydrochloride
CID 119699195
4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439913

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid (CID 115439956) is 4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid is CCCC(C)(N)C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is WYMFGKYFBSWOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-3-4-12(2,14)10(16)15-9-13(11(17)18)5-7-19-8-6-13/h3-9,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 272.34 g/mol, XLogP of 0.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115439956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).