(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C20H33NO5 — CID 58262722

IUPAC(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C)C(C)(C)C
InChIInChI=1S/C20H33NO5/c1-18(2,3)11(9-13(22)26-19(4,5)6)16(23)21-10-12-14(20(12,7)8)15(21)17(24)25/h11-12,14-15H,9-10H2,1-8H3,(H,24,25)/t11-,12+,14+,15+/m1/s1
InChIKeyJQHLGJQVPDSQCN-DHMWGJHJSA-N
MW367.49 g/mol
LogP2.95
Rot. Bonds4

About (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 58262722) has the molecular formula C20H33NO5 and a molecular weight of 367.49 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID58262722
Molecular FormulaC20H33NO5
Molecular Weight367.49 g/mol
Exact Mass367.24
IUPAC Name(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C)C(C)(C)C
InChIInChI=1S/C20H33NO5/c1-18(2,3)11(9-13(22)26-19(4,5)6)16(23)21-10-12-14(20(12,7)8)15(21)17(24)25/h11-12,14-15H,9-10H2,1-8H3,(H,24,25)/t11-,12+,14+,15+/m1/s1
InChIKeyJQHLGJQVPDSQCN-DHMWGJHJSA-N
XLogP2.95
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 58262722) is (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)OC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C)C(C)(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is JQHLGJQVPDSQCN-DHMWGJHJSA-N. The full InChI is InChI=1S/C20H33NO5/c1-18(2,3)11(9-13(22)26-19(4,5)6)16(23)21-10-12-14(20(12,7)8)15(21)17(24)25/h11-12,14-15H,9-10H2,1-8H3,(H,24,25)/t11-,12+,14+,15+/m1/s1.
What are the key properties of (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 367.49 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 58262722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).