3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid

C16H24N2O3 — CID 116522214

IUPAC3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid
SMILESCC1(C)CCC(CN(CCC(=O)O)c2ccccc2N)O1
InChIInChI=1S/C16H24N2O3/c1-16(2)9-7-12(21-16)11-18(10-8-15(19)20)14-6-4-3-5-13(14)17/h3-6,12H,7-11,17H2,1-2H3,(H,19,20)
InChIKeyWHUPHSRKXLLJCH-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.51
Rot. Bonds6

About 3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid

3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid (PubChem CID 116522214) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid
PubChem CID116522214
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Name3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid
SMILESCC1(C)CCC(CN(CCC(=O)O)c2ccccc2N)O1
InChIInChI=1S/C16H24N2O3/c1-16(2)9-7-12(21-16)11-18(10-8-15(19)20)14-6-4-3-5-13(14)17/h3-6,12H,7-11,17H2,1-2H3,(H,19,20)
InChIKeyWHUPHSRKXLLJCH-UHFFFAOYSA-N
XLogP2.51
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid?
The IUPAC name of 3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid (CID 116522214) is 3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid is CC1(C)CCC(CN(CCC(=O)O)c2ccccc2N)O1.
What is the InChIKey of 3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid?
The InChIKey is WHUPHSRKXLLJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2)9-7-12(21-16)11-18(10-8-15(19)20)14-6-4-3-5-13(14)17/h3-6,12H,7-11,17H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid?
3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid has a molecular weight of 292.38 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-N-[(5,5-dimethyloxolan-2-yl)methyl]anilino]propanoic acid is sourced from PubChem (CID 116522214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).