NP-MRD: Showing NP-Card for (3r)-5-[(1r,2s,3s,4as,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2h-naphthalen-1-yl]-3-methylpentanoic acid (NP0222827)

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Record Information

Version

2.0

Created at

2022-09-06 00:45:40 UTC

Updated at

2022-09-06 00:45:40 UTC

NP-MRD ID

NP0222827

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r)-5-[(1r,2s,3s,4as,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2h-naphthalen-1-yl]-3-methylpentanoic acid

Description

(3R)-5-[(1R,2S,3S,4aS,8aR)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoic acid belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. (3r)-5-[(1r,2s,3s,4as,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2h-naphthalen-1-yl]-3-methylpentanoic acid is found in Oedera genistifolia. Based on a literature review very few articles have been published on (3R)-5-[(1R,2S,3S,4aS,8aR)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062202452D          

 28 29  0  0  1  0            999 V2000
   -0.2300   -2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -1.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -1.0618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6165   -0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.3455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0862    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    2.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    2.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    0.4887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2414   -0.1433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7717    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -0.5558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3848   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -0.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4895   -1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  6  0  0  0
M  END


  Mrv1652309062202452D          

 28 29  0  0  1  0            999 V2000
   -0.2300   -2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521   -1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782   -1.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8646   -1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468   -1.0618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6165   -0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    0.3455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0862    0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6505    1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1202    2.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    2.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9933    1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111    0.4887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2414   -0.1433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7717    0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -0.5558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3848   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282   -0.1433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -1.3808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -0.9185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4895   -1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0222827

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@@]1(C)[C@H](C)[C@H](C[C@@]2(C)[C@@H]1CC(=O)C(O)=C2C)OC(C)=O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H34O6/c1-12(9-19(25)26)7-8-21(5)13(2)17(28-15(4)23)11-22(6)14(3)20(27)16(24)10-18(21)22/h12-13,17-18,27H,7-11H2,1-6H3,(H,25,26)/t12-,13-,17+,18-,21+,22-/m1/s1

> <INCHI_KEY>
LJQHKOKKBQLTOA-GJJPQWRWSA-N

> <FORMULA>
C22H34O6

> <MOLECULAR_WEIGHT>
394.508

> <EXACT_MASS>
394.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
42.78111171568035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-5-[(1R,2S,3S,4aS,8aR)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoic acid

> <JCHEM_LOGP>
3.261716002000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.31444579575034

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5252387855358736

> <JCHEM_PKA_STRONGEST_BASIC>
-3.654124495413325

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
105.49649999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-5-[(1R,2S,3S,4aS,8aR)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.429  -5.144   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.097  -3.697   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.893  -2.517   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       1.614  -3.429   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.141  -1.982   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.151  -0.802   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.677   0.645   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.161   0.377   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.688   1.825   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.829   1.557   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.214   3.272   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.224   4.451   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.731   3.539   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.258   4.986   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       3.721   2.359   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.194   0.912   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.184  -0.267   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.174   0.912   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.518  -1.037   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.851  -0.267   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.185  -1.037   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.185  -2.577   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.519  -0.267   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.852  -1.037   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.186  -0.267   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      10.852  -2.577   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.657  -1.715   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.647  -2.894   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   27                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9   16                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15    7   17                                                  
CONECT   17   16   18   19   27                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   17    5   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Value	Source
(3R)-5-[(1R,2S,3S,4AS,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoate	Generator

Chemical Formula

C₂₂H₃₄O₆

Average Mass

394.5080 Da

Monoisotopic Mass

394.23554 Da

IUPAC Name

(3R)-5-[(1R,2S,3S,4aS,8aR)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl]-3-methylpentanoic acid

Traditional Name

(3R)-5-[(1R,2S,3S,4aS,8aR)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@@]1(C)[C@H](C)[C@H](C[C@@]2(C)[C@@H]1CC(=O)C(O)=C2C)OC(C)=O)CC(O)=O

InChI Identifier

InChI=1S/C22H34O6/c1-12(9-19(25)26)7-8-21(5)13(2)17(28-15(4)23)11-22(6)14(3)20(27)16(24)10-18(21)22/h12-13,17-18,27H,7-11H2,1-6H3,(H,25,26)/t12-,13-,17+,18-,21+,22-/m1/s1

InChI Key

LJQHKOKKBQLTOA-GJJPQWRWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Oedera genistifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Carbocyclic fatty acid
Medium-chain fatty acid
Branched fatty acid
Cyclohexenone
Methyl-branched fatty acid
Hydroxy fatty acid
Dicarboxylic acid or derivatives
Fatty acyl
Carboxylic acid ester
Cyclic ketone
Ketone
Enol
Carboxylic acid
Carboxylic acid derivative
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.26	ChemAxon
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.9 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.5 m³·mol⁻¹	ChemAxon
Polarizability	42.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162953810

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r)-5-[(1r,2s,3s,4as,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2h-naphthalen-1-yl]-3-methylpentanoic acid (NP0222827)

MOL for NP0222827 ((3r)-5-[(1r,2s,3s,4as,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2h-naphthalen-1-yl]-3-methylpentanoic acid)

3D MOL for NP0222827 ((3r)-5-[(1r,2s,3s,4as,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2h-naphthalen-1-yl]-3-methylpentanoic acid)

3D SDF for NP0222827 ((3r)-5-[(1r,2s,3s,4as,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2h-naphthalen-1-yl]-3-methylpentanoic acid)

3D-SDF for NP0222827 ((3r)-5-[(1r,2s,3s,4as,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2h-naphthalen-1-yl]-3-methylpentanoic acid)

PDB for NP0222827 ((3r)-5-[(1r,2s,3s,4as,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2h-naphthalen-1-yl]-3-methylpentanoic acid)

3D PDB for NP0222827 ((3r)-5-[(1r,2s,3s,4as,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2h-naphthalen-1-yl]-3-methylpentanoic acid)

SMILES for NP0222827 ((3r)-5-[(1r,2s,3s,4as,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2h-naphthalen-1-yl]-3-methylpentanoic acid)

INCHI for NP0222827 ((3r)-5-[(1r,2s,3s,4as,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2h-naphthalen-1-yl]-3-methylpentanoic acid)

Structure for NP0222827 ((3r)-5-[(1r,2s,3s,4as,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2h-naphthalen-1-yl]-3-methylpentanoic acid)

3D Structure for NP0222827 ((3r)-5-[(1r,2s,3s,4as,8ar)-3-(acetyloxy)-6-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2h-naphthalen-1-yl]-3-methylpentanoic acid)