3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid

C14H24N2O5 — CID 122008899

IUPAC3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCC1COC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C14H24N2O5/c1-10(12(17)18)8-16(2)13(19)15-7-11-9-20-14(21-11)5-3-4-6-14/h10-11H,3-9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyJPJHKANXAOSPLW-UHFFFAOYSA-N
MW300.35 g/mol
LogP1.03
Rot. Bonds5

About 3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid

3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 122008899) has the molecular formula C14H24N2O5 and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid
PubChem CID122008899
Molecular FormulaC14H24N2O5
Molecular Weight300.35 g/mol
Exact Mass300.17
IUPAC Name3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCC1COC2(CCCC2)O1)C(=O)O
InChIInChI=1S/C14H24N2O5/c1-10(12(17)18)8-16(2)13(19)15-7-11-9-20-14(21-11)5-3-4-6-14/h10-11H,3-9H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyJPJHKANXAOSPLW-UHFFFAOYSA-N
XLogP1.03
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-3-[methyl(oxolan-2-ylmethylcarbamoyl)amino]propanoic acid
CID 55007708
2-Methyl-3-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 62669947
3-[Tert-butyl(2-cyclopentyloxyethylcarbamoyl)amino]propanoic acid
CID 63832109
3-(2-Cyclopentyloxyethylcarbamoylamino)-2-methylpropanoic acid
CID 63832997
3-[2-Cyclopentyloxyethylcarbamoyl(methyl)amino]propanoic acid
CID 63834415
3-[2-Cyclopentyloxyethylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 63834587
3-[2-Cyclopentyloxyethylcarbamoyl(ethyl)amino]propanoic acid
CID 63834590
3-[2-Cyclopentyloxyethylcarbamoyl(ethyl)amino]-2-methylpropanoic acid
CID 63834760
2-[(2-Cyclopentyloxyethylcarbamoylamino)methyl]butanoic acid
CID 65226422
1-(2-Cyclopentyloxyethylcarbamoyl)azetidine-3-carboxylic acid
CID 65961525
3-[Methyl-[(2-methyloxolan-3-yl)carbamoyl]amino]propanoic acid
CID 82727898
3-[Ethyl-[(2-methyloxolan-3-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 82728449

Frequently Asked Questions

What is the IUPAC name of 3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid (CID 122008899) is 3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCC1COC2(CCCC2)O1)C(=O)O.
What is the InChIKey of 3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is JPJHKANXAOSPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O5/c1-10(12(17)18)8-16(2)13(19)15-7-11-9-20-14(21-11)5-3-4-6-14/h10-11H,3-9H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid?
3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 300.35 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 122008899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).