3-[benzyl(methyl)amino]-2-(7-oxaspiro[3.5]nonane-3-carbonylamino)propanoic acid

C20H28N2O4 — CID 166317526

IUPAC3-[benzyl(methyl)amino]-2-(7-oxaspiro[3.5]nonane-3-carbonylamino)propanoic acid
SMILESCN(Cc1ccccc1)CC(NC(=O)C1CCC12CCOCC2)C(=O)O
InChIInChI=1S/C20H28N2O4/c1-22(13-15-5-3-2-4-6-15)14-17(19(24)25)21-18(23)16-7-8-20(16)9-11-26-12-10-20/h2-6,16-17H,7-14H2,1H3,(H,21,23)(H,24,25)
InChIKeyKXVBQFBLYSETCS-UHFFFAOYSA-N
MW360.45 g/mol
LogP1.89
Rot. Bonds7

About 3-[benzyl(methyl)amino]-2-(7-oxaspiro[3.5]nonane-3-carbonylamino)propanoic acid

3-[benzyl(methyl)amino]-2-(7-oxaspiro[3.5]nonane-3-carbonylamino)propanoic acid (PubChem CID 166317526) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 3-[benzyl(methyl)amino]-2-(7-oxaspiro[3.5]nonane-3-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[benzyl(methyl)amino]-2-(7-oxaspiro[3.5]nonane-3-carbonylamino)propanoic acid
PubChem CID166317526
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name3-[benzyl(methyl)amino]-2-(7-oxaspiro[3.5]nonane-3-carbonylamino)propanoic acid
SMILESCN(Cc1ccccc1)CC(NC(=O)C1CCC12CCOCC2)C(=O)O
InChIInChI=1S/C20H28N2O4/c1-22(13-15-5-3-2-4-6-15)14-17(19(24)25)21-18(23)16-7-8-20(16)9-11-26-12-10-20/h2-6,16-17H,7-14H2,1H3,(H,21,23)(H,24,25)
InChIKeyKXVBQFBLYSETCS-UHFFFAOYSA-N
XLogP1.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(methyl)amino]-2-(7-oxaspiro[3.5]nonane-3-carbonylamino)propanoic acid?
The IUPAC name of 3-[benzyl(methyl)amino]-2-(7-oxaspiro[3.5]nonane-3-carbonylamino)propanoic acid (CID 166317526) is 3-[benzyl(methyl)amino]-2-(7-oxaspiro[3.5]nonane-3-carbonylamino)propanoic acid.
What is the SMILES notation for 3-[benzyl(methyl)amino]-2-(7-oxaspiro[3.5]nonane-3-carbonylamino)propanoic acid?
The canonical SMILES for 3-[benzyl(methyl)amino]-2-(7-oxaspiro[3.5]nonane-3-carbonylamino)propanoic acid is CN(Cc1ccccc1)CC(NC(=O)C1CCC12CCOCC2)C(=O)O.
What is the InChIKey of 3-[benzyl(methyl)amino]-2-(7-oxaspiro[3.5]nonane-3-carbonylamino)propanoic acid?
The InChIKey is KXVBQFBLYSETCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-22(13-15-5-3-2-4-6-15)14-17(19(24)25)21-18(23)16-7-8-20(16)9-11-26-12-10-20/h2-6,16-17H,7-14H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 3-[benzyl(methyl)amino]-2-(7-oxaspiro[3.5]nonane-3-carbonylamino)propanoic acid?
3-[benzyl(methyl)amino]-2-(7-oxaspiro[3.5]nonane-3-carbonylamino)propanoic acid has a molecular weight of 360.45 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(methyl)amino]-2-(7-oxaspiro[3.5]nonane-3-carbonylamino)propanoic acid is sourced from PubChem (CID 166317526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).