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

C13H24N2O4 — CID 55013377

IUPAC3-[oxan-2-ylmethylcarbamoyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NCC1CCCCO1
InChIInChI=1S/C13H24N2O4/c1-10(2)15(7-6-12(16)17)13(18)14-9-11-5-3-4-8-19-11/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyMLBBRVRLGAVZEZ-UHFFFAOYSA-N
MW272.34 g/mol
LogP1.45
Rot. Bonds6

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

3-[oxan-2-ylmethylcarbamoyl(propan-2-yl)amino]propanoic acid (PubChem CID 55013377) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is 3-[oxan-2-ylmethylcarbamoyl(propan-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[oxan-2-ylmethylcarbamoyl(propan-2-yl)amino]propanoic acid
PubChem CID55013377
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name3-[oxan-2-ylmethylcarbamoyl(propan-2-yl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)C(=O)NCC1CCCCO1
InChIInChI=1S/C13H24N2O4/c1-10(2)15(7-6-12(16)17)13(18)14-9-11-5-3-4-8-19-11/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyMLBBRVRLGAVZEZ-UHFFFAOYSA-N
XLogP1.45
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[oxan-2-ylmethylcarbamoyl(propan-2-yl)amino]propanoic acid?
The IUPAC name of 3-[oxan-2-ylmethylcarbamoyl(propan-2-yl)amino]propanoic acid (CID 55013377) is 3-[oxan-2-ylmethylcarbamoyl(propan-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[oxan-2-ylmethylcarbamoyl(propan-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[oxan-2-ylmethylcarbamoyl(propan-2-yl)amino]propanoic acid is CC(C)N(CCC(=O)O)C(=O)NCC1CCCCO1.
What is the InChIKey of 3-[oxan-2-ylmethylcarbamoyl(propan-2-yl)amino]propanoic acid?
The InChIKey is MLBBRVRLGAVZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-10(2)15(7-6-12(16)17)13(18)14-9-11-5-3-4-8-19-11/h10-11H,3-9H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 3-[oxan-2-ylmethylcarbamoyl(propan-2-yl)amino]propanoic acid?
3-[oxan-2-ylmethylcarbamoyl(propan-2-yl)amino]propanoic acid has a molecular weight of 272.34 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[oxan-2-ylmethylcarbamoyl(propan-2-yl)amino]propanoic acid is sourced from PubChem (CID 55013377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).