2-methyl-3-[methyl(oxan-2-ylmethylcarbamoyl)amino]propanoic acid

C12H22N2O4 — CID 55013603

IUPAC2-methyl-3-[methyl(oxan-2-ylmethylcarbamoyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)NCC1CCCCO1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(11(15)16)8-14(2)12(17)13-7-10-5-3-4-6-18-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyIWSIKLWIDYMIGJ-UHFFFAOYSA-N
MW258.32 g/mol
LogP0.92
Rot. Bonds5

About 2-methyl-3-[methyl(oxan-2-ylmethylcarbamoyl)amino]propanoic acid

2-methyl-3-[methyl(oxan-2-ylmethylcarbamoyl)amino]propanoic acid (PubChem CID 55013603) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-methyl-3-[methyl(oxan-2-ylmethylcarbamoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(oxan-2-ylmethylcarbamoyl)amino]propanoic acid
PubChem CID55013603
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Name2-methyl-3-[methyl(oxan-2-ylmethylcarbamoyl)amino]propanoic acid
SMILESCC(CN(C)C(=O)NCC1CCCCO1)C(=O)O
InChIInChI=1S/C12H22N2O4/c1-9(11(15)16)8-14(2)12(17)13-7-10-5-3-4-6-18-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyIWSIKLWIDYMIGJ-UHFFFAOYSA-N
XLogP0.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(oxan-2-ylmethylcarbamoyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl(oxan-2-ylmethylcarbamoyl)amino]propanoic acid (CID 55013603) is 2-methyl-3-[methyl(oxan-2-ylmethylcarbamoyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(oxan-2-ylmethylcarbamoyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(oxan-2-ylmethylcarbamoyl)amino]propanoic acid is CC(CN(C)C(=O)NCC1CCCCO1)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl(oxan-2-ylmethylcarbamoyl)amino]propanoic acid?
The InChIKey is IWSIKLWIDYMIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-9(11(15)16)8-14(2)12(17)13-7-10-5-3-4-6-18-10/h9-10H,3-8H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-methyl-3-[methyl(oxan-2-ylmethylcarbamoyl)amino]propanoic acid?
2-methyl-3-[methyl(oxan-2-ylmethylcarbamoyl)amino]propanoic acid has a molecular weight of 258.32 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(oxan-2-ylmethylcarbamoyl)amino]propanoic acid is sourced from PubChem (CID 55013603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).