(1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid

C14H22N2O3 — CID 170165825

IUPAC(1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid
SMILESCC(C)(C)C(N)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C21CC1
InChIInChI=1S/C14H22N2O3/c1-13(2,3)10(15)11(17)16-6-7-8(9(16)12(18)19)14(7)4-5-14/h7-10H,4-6,15H2,1-3H3,(H,18,19)/t7-,8-,9-,10?/m0/s1
InChIKeyXVEXRJUAKDLUPS-LUWJYHRHSA-N
MW266.34 g/mol
LogP0.68
Rot. Bonds2

About (1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid

(1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid (PubChem CID 170165825) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is (1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid
PubChem CID170165825
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name(1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid
SMILESCC(C)(C)C(N)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C21CC1
InChIInChI=1S/C14H22N2O3/c1-13(2,3)10(15)11(17)16-6-7-8(9(16)12(18)19)14(7)4-5-14/h7-10H,4-6,15H2,1-3H3,(H,18,19)/t7-,8-,9-,10?/m0/s1
InChIKeyXVEXRJUAKDLUPS-LUWJYHRHSA-N
XLogP0.68
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-amino-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 123207942
(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
methyl 3-(2-amino-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 76533160
(1S,2S,3S,6R,7S)-4-[(2S)-2-amino-3,3-dimethylbutanoyl]spiro[4-azatricyclo[5.2.1.02,6]decane-9,1'-cyclopropane]-3-carboxylic acid
CID 167424934
methyl (1S,2S,5R)-3-[(2R)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
CID 118703554
(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 113353486
1-[(2R)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103929460
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61158610
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-3-propan-2-ylpyrrolidine-2-carboxylic acid
CID 169193302
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 168776357
(2S)-1-[(1R,2S)-2-(hydroxymethyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-3-yl]-2,3,3-trimethylbutan-1-one
CID 58799757
(1R,2S,5S)-3-(2-acetamido-3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 174232778

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid?
The IUPAC name of (1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid (CID 170165825) is (1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid is CC(C)(C)C(N)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C21CC1.
What is the InChIKey of (1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid?
The InChIKey is XVEXRJUAKDLUPS-LUWJYHRHSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-13(2,3)10(15)11(17)16-6-7-8(9(16)12(18)19)14(7)4-5-14/h7-10H,4-6,15H2,1-3H3,(H,18,19)/t7-,8-,9-,10?/m0/s1.
What are the key properties of (1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid?
(1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-3-(2-amino-3,3-dimethylbutanoyl)spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopropane]-2-carboxylic acid is sourced from PubChem (CID 170165825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).