2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C28H30N2O4 — CID 67710383

IUPAC2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCN(CC1CCc2c(cccc2OCC(=O)O)C1)C(=O)C(N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30N2O4/c1-30(18-20-15-16-24-21(17-20)9-8-14-25(24)34-19-26(31)32)27(33)28(29,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,20H,15-19,29H2,1H3,(H,31,32)
InChIKeyHENGUZKGYDPXPG-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.62
Rot. Bonds8

About 2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 67710383) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID67710383
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESCN(CC1CCc2c(cccc2OCC(=O)O)C1)C(=O)C(N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H30N2O4/c1-30(18-20-15-16-24-21(17-20)9-8-14-25(24)34-19-26(31)32)27(33)28(29,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,20H,15-19,29H2,1H3,(H,31,32)
InChIKeyHENGUZKGYDPXPG-UHFFFAOYSA-N
XLogP3.62
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 67710383) is 2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is CN(CC1CCc2c(cccc2OCC(=O)O)C1)C(=O)C(N)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is HENGUZKGYDPXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-30(18-20-15-16-24-21(17-20)9-8-14-25(24)34-19-26(31)32)27(33)28(29,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-14,20H,15-19,29H2,1H3,(H,31,32).
What are the key properties of 2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 458.56 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(2-amino-2,2-diphenylacetyl)-methylamino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 67710383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).