(1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C16H26N2O4 — CID 167481641

IUPAC(1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESC[C@@H](OC1CCC1)[C@H](N)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C16H26N2O4/c1-8(22-9-5-4-6-9)12(17)14(19)18-7-10-11(16(10,2)3)13(18)15(20)21/h8-13H,4-7,17H2,1-3H3,(H,20,21)/t8-,10+,11+,12+,13+/m1/s1
InChIKeyOATSPUXROLWTLL-QFEZGCEISA-N
MW310.39 g/mol
LogP0.84
Rot. Bonds5

About (1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 167481641) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID167481641
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name(1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESC[C@@H](OC1CCC1)[C@H](N)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C
InChIInChI=1S/C16H26N2O4/c1-8(22-9-5-4-6-9)12(17)14(19)18-7-10-11(16(10,2)3)13(18)15(20)21/h8-13H,4-7,17H2,1-3H3,(H,20,21)/t8-,10+,11+,12+,13+/m1/s1
InChIKeyOATSPUXROLWTLL-QFEZGCEISA-N
XLogP0.84
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Related Compounds

(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
(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-(1-amino-2,2-dimethylcyclopropanecarbonyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 175899357
6,6-dimethyl-3-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 170167813
3-[3,3-dimethyl-2-(2-methylpropanoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174185938
3-[2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 176748817
(1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174232778
3-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016453
(2S)-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 59789474
methyl 3-(2-amino-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76533160
3-[2-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 21016377

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 167481641) is (1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is C[C@@H](OC1CCC1)[C@H](N)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C.
What is the InChIKey of (1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is OATSPUXROLWTLL-QFEZGCEISA-N. The full InChI is InChI=1S/C16H26N2O4/c1-8(22-9-5-4-6-9)12(17)14(19)18-7-10-11(16(10,2)3)13(18)15(20)21/h8-13H,4-7,17H2,1-3H3,(H,20,21)/t8-,10+,11+,12+,13+/m1/s1.
What are the key properties of (1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 310.39 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-[(2S,3R)-2-amino-3-cyclobutyloxybutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 167481641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).