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

C13H24N2O4 — CID 115439832

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

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

4-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115439832) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115439832
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid
SMILESCC(C)(N)CCC(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H24N2O4/c1-12(2,14)4-3-10(16)15-9-13(11(17)18)5-7-19-8-6-13/h3-9,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyCIKJRKURLGKKSB-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

4-[(4,4,4-trifluorobutanoylamino)methyl]oxane-4-carboxylic acid
CID 115438425
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[[(2-amino-2-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439956
1-[[(6-amino-4,4-dimethylhexanoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115445871
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
4-[[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]methyl]oxane-4-carboxylic acid
CID 115440343
2-[1-[[(4-amino-4-methylpentanoyl)amino]methyl]cyclobutyl]acetic acid
CID 81161804
4-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]oxane-4-carboxylic acid
CID 115440480
1-[(4,4,4-trifluorobutanoylamino)methyl]cyclobutane-1-carboxylic acid
CID 115445234
4-[(2,2,2-trifluoroethylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440293
4-[[(2-anilinoacetyl)amino]methyl]oxane-4-carboxylic acid
CID 115439975
4-[(3-methylhexanoylamino)methyl]oxane-4-carboxylic acid
CID 120542139

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid (CID 115439832) is 4-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid is CC(C)(N)CCC(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is CIKJRKURLGKKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-12(2,14)4-3-10(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-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(4-amino-4-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-[[(4-amino-4-methylpentanoyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115439832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).