3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid

C14H24N2O5 — CID 122009247

IUPAC3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid
SMILESCC1CCC2(CC1)OCC(CNC(=O)NCCC(=O)O)O2
InChIInChI=1S/C14H24N2O5/c1-10-2-5-14(6-3-10)20-9-11(21-14)8-16-13(19)15-7-4-12(17)18/h10-11H,2-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyPJZIFNCJNYKOQP-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.08
Rot. Bonds5

About 3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid

3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid (PubChem CID 122009247) has the molecular formula C14H24N2O5 and a molecular weight of 300.36 g/mol. Its IUPAC name is 3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid
PubChem CID122009247
Molecular FormulaC14H24N2O5
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid
SMILESCC1CCC2(CC1)OCC(CNC(=O)NCCC(=O)O)O2
InChIInChI=1S/C14H24N2O5/c1-10-2-5-14(6-3-10)20-9-11(21-14)8-16-13(19)15-7-4-12(17)18/h10-11H,2-9H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyPJZIFNCJNYKOQP-UHFFFAOYSA-N
XLogP1.08
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid (CID 122009247) is 3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid is CC1CCC2(CC1)OCC(CNC(=O)NCCC(=O)O)O2.
What is the InChIKey of 3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid?
The InChIKey is PJZIFNCJNYKOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-10-2-5-14(6-3-10)20-9-11(21-14)8-16-13(19)15-7-4-12(17)18/h10-11H,2-9H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid?
3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid has a molecular weight of 300.36 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-methyl-1,4-dioxaspiro[4.5]decan-3-yl)methylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122009247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).