3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C20H30N2O4 — CID 176748817

IUPAC3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC1(C)C2CN(C(=O)C(N)C34CC5CC(CC(O)(C5)C3)C4)C(C(=O)O)C21
InChIInChI=1S/C20H30N2O4/c1-18(2)12-8-22(14(13(12)18)17(24)25)16(23)15(21)19-4-10-3-11(5-19)7-20(26,6-10)9-19/h10-15,26H,3-9,21H2,1-2H3,(H,24,25)
InChIKeyLJGOOIFQBPIEHI-UHFFFAOYSA-N
MW362.47 g/mol
LogP1.21
Rot. Bonds3

About 3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 176748817) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID176748817
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Name3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC1(C)C2CN(C(=O)C(N)C34CC5CC(CC(O)(C5)C3)C4)C(C(=O)O)C21
InChIInChI=1S/C20H30N2O4/c1-18(2)12-8-22(14(13(12)18)17(24)25)16(23)15(21)19-4-10-3-11(5-19)7-20(26,6-10)9-19/h10-15,26H,3-9,21H2,1-2H3,(H,24,25)
InChIKeyLJGOOIFQBPIEHI-UHFFFAOYSA-N
XLogP1.21
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-2-(3-hydroxy-1-adamantyl)-1-pyrrolidin-1-ylethanone
CID 11173505
2-amino-2-(3-hydroxy-1-adamantyl)-1-(6-methyl-2-azabicyclo[3.1.0]hexan-2-yl)ethanone
CID 126710006
3-[2-[[(5S,7S)-3-hydroxy-1-adamantyl]-(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 176748802
(1R,2S,5S)-3-(1-amino-2,2-dimethylcyclopropanecarbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 175899357
(1R,2S,5S)-3-[(2S)-2-amino-4-hydroxy-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169194187
3-[3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174185938
(1R,2S,5S)-6,6-dimethyl-3-[3-methyl-2-(2-methylpropanoylamino)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174185947
(2S)-3-[(2S)-2-amino-3-phenylpropanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 163468964
(1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 167481641
(1S,3S,5S)-2-[(2R)-2-amino-2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]-6,6-difluoro-2-azabicyclo[3.2.0]heptane-3-carbonitrile
CID 24766013
(5S,7S)-3-[(1R)-1-aminoethyl]adamantan-1-ol
CID 23309248
(1R,2S,5S)-N-[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]-3-[(2S)-2-(3-hydroxy-1-adamantyl)-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 176748789

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of 3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 176748817) is 3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for 3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for 3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC1(C)C2CN(C(=O)C(N)C34CC5CC(CC(O)(C5)C3)C4)C(C(=O)O)C21.
What is the InChIKey of 3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is LJGOOIFQBPIEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-18(2)12-8-22(14(13(12)18)17(24)25)16(23)15(21)19-4-10-3-11(5-19)7-20(26,6-10)9-19/h10-15,26H,3-9,21H2,1-2H3,(H,24,25).
What are the key properties of 3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 362.47 g/mol, XLogP of 1.21, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 176748817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).