4-methyl-4-(oxan-4-ylmethylcarbamoylamino)pentanoic acid

C13H24N2O4 — CID 55227814

IUPAC4-methyl-4-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)NCC1CCOCC1
InChIInChI=1S/C13H24N2O4/c1-13(2,6-3-11(16)17)15-12(18)14-9-10-4-7-19-8-5-10/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyBBZONSVNUIUMQV-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.36
Rot. Bonds6

About 4-methyl-4-(oxan-4-ylmethylcarbamoylamino)pentanoic acid

4-methyl-4-(oxan-4-ylmethylcarbamoylamino)pentanoic acid (PubChem CID 55227814) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 4-methyl-4-(oxan-4-ylmethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
PubChem CID55227814
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name4-methyl-4-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)NCC1CCOCC1
InChIInChI=1S/C13H24N2O4/c1-13(2,6-3-11(16)17)15-12(18)14-9-10-4-7-19-8-5-10/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyBBZONSVNUIUMQV-UHFFFAOYSA-N
XLogP1.36
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(oxan-4-ylmethylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-methyl-4-(oxan-4-ylmethylcarbamoylamino)pentanoic acid (CID 55227814) is 4-methyl-4-(oxan-4-ylmethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-4-(oxan-4-ylmethylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-4-(oxan-4-ylmethylcarbamoylamino)pentanoic acid is CC(C)(CCC(=O)O)NC(=O)NCC1CCOCC1.
What is the InChIKey of 4-methyl-4-(oxan-4-ylmethylcarbamoylamino)pentanoic acid?
The InChIKey is BBZONSVNUIUMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-13(2,6-3-11(16)17)15-12(18)14-9-10-4-7-19-8-5-10/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-methyl-4-(oxan-4-ylmethylcarbamoylamino)pentanoic acid?
4-methyl-4-(oxan-4-ylmethylcarbamoylamino)pentanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(oxan-4-ylmethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 55227814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).