3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

C13H24N2O4 — CID 122010962

IUPAC3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCC1CCC(C)(C)O1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(11(16)17)8-15(4)12(18)14-7-10-5-6-13(2,3)19-10/h9-10H,5-8H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyULMSKLHMGJGPOT-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.31
Rot. Bonds5

About 3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122010962) has the molecular formula C13H24N2O4 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122010962
Molecular FormulaC13H24N2O4
Molecular Weight272.35 g/mol
Exact Mass272.17
IUPAC Name3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCC1CCC(C)(C)O1)C(=O)O
InChIInChI=1S/C13H24N2O4/c1-9(11(16)17)8-15(4)12(18)14-7-10-5-6-13(2,3)19-10/h9-10H,5-8H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyULMSKLHMGJGPOT-UHFFFAOYSA-N
XLogP1.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1,4-dioxaspiro[4.4]nonan-3-ylmethylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 122008899
N-[(5,5-dimethyloxolan-2-yl)methyl]-2-sulfanylpropanamide
CID 164646624
2-methyl-3-[methyl-[2-(1-methylcyclopropyl)ethylcarbamoyl]amino]propanoic acid
CID 122012432
2-methyl-3-[methyl-[(2-propan-2-yloxolan-3-yl)methylcarbamoyl]amino]propanoic acid
CID 122005193
2-methyl-3-[methyl(thiolan-3-ylmethylcarbamoyl)amino]propanoic acid
CID 107297462
3-[2-(1-fluorocyclobutyl)ethylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122014323
3-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 116520691
1-[(5,5-dimethyloxolan-2-yl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 116520999
2-[(5,5-dimethyloxolan-2-yl)methylamino]-N-ethylpropanamide
CID 116521319
2-methyl-3-[methyl-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]amino]propanoic acid
CID 103968098
2-methyl-3-[methyl(spiro[5.5]undecan-3-ylcarbamoyl)amino]propanoic acid
CID 122011341
1-[(5,5-dimethyloxolan-2-yl)methyl-methylamino]propan-2-ol
CID 116523432

Frequently Asked Questions

What is the IUPAC name of 3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122010962) is 3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCC1CCC(C)(C)O1)C(=O)O.
What is the InChIKey of 3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is ULMSKLHMGJGPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-9(11(16)17)8-15(4)12(18)14-7-10-5-6-13(2,3)19-10/h9-10H,5-8H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 272.35 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,5-dimethyloxolan-2-yl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122010962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).