Np mrd loader

Showing NP-Card for DL-2-Aminooctanoic acid (NP0000457)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2005-11-16 15:48:42 UTC
Updated at2021-06-29 00:46:51 UTC
NP-MRD IDNP0000457
Secondary Accession NumbersNone
Natural Product Identification
Common NameDL-2-Aminooctanoic acid
DescriptionDL-2-Aminooctanoic acid, also known as a-aminocaprylate or alpha-aminocaprylic acid, belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). DL-2-Aminooctanoic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Outside of the human body, DL-2-Aminooctanoic acid has been detected, but not quantified in cow milk.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0000457 (DL-2-Aminooctanoic acid)


  Mrv1652305271900102D          

 11 10  0  0  0  0            999 V2000
    7.2060   -6.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746   -7.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060   -5.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202   -7.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516   -6.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5139   -6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7882   -7.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3715   -7.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0683   -6.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2337   -7.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9227   -7.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  8  5  1  0  0  0  0
  7  6  1  0  0  0  0
 10  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
Download

3D MOL for NP0000457 (DL-2-Aminooctanoic acid)

HMDB0000991
     RDKit          3D
DL-2-Aminooctanoic acid
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.9355   -0.7338   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878    0.6997   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    0.8051    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919    0.0541   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781    0.1993    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -0.5503   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497   -0.3491    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    1.0126    0.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -1.1220   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084   -2.3634   -0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -0.4459   -0.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657   -1.3156    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -1.2263   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0533   -0.7211   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    1.1331   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614    1.3046    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    1.8561    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    0.3561    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -1.0011   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.5130   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -0.2470    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.2641    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -0.1788   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -1.6370   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.7583    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    1.4605    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    1.5128   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    0.4784   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
M  END
Download

3D SDF for NP0000457 (DL-2-Aminooctanoic acid)


  Mrv1652305271900102D          

 11 10  0  0  0  0            999 V2000
    7.2060   -6.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746   -7.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060   -5.8295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202   -7.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516   -6.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5139   -6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7882   -7.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3715   -7.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0683   -6.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2337   -7.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9227   -7.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  8  5  1  0  0  0  0
  7  6  1  0  0  0  0
 10  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0000457

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC(N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)

> <INCHI_KEY>
AKVBCGQVQXPRLD-UHFFFAOYSA-N

> <FORMULA>
C8H17NO2

> <MOLECULAR_WEIGHT>
159.2261

> <EXACT_MASS>
159.125928793

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.721741628961148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminooctanoic acid

> <ALOGPS_LOGP>
-0.99

> <JCHEM_LOGP>
-0.5391839429130717

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.892611999903507

> <JCHEM_PKA_STRONGEST_BASIC>
9.526561628291406

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
43.42529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-2-aminooctanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0000457 (DL-2-Aminooctanoic acid)

HMDB0000991
     RDKit          3D
DL-2-Aminooctanoic acid
 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.9355   -0.7338   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4878    0.6997   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0917    0.8051    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919    0.0541   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2781    0.1993    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272   -0.5503   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497   -0.3491    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469    1.0126    0.3181 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -1.1220   -0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7084   -2.3634   -0.5548 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -0.4459   -0.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657   -1.3156    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -1.2263   -0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0533   -0.7211   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5385    1.1331   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614    1.3046    0.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    1.8561    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505    0.3561    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -1.0011   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.5130   -1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -0.2470    1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5569    1.2641    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -0.1788   -1.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048   -1.6370   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196   -0.7583    1.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0352    1.4605    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    1.5128   -0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857    0.4784   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  8 26  1  0
  8 27  1  0
 11 28  1  0
M  END
Download

PDB for NP0000457 (DL-2-Aminooctanoic acid)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      13.451 -12.419   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      12.086 -13.182   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      13.451 -10.882   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      14.784 -13.204   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.150 -12.440   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      21.493 -12.387   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.138 -13.150   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.493 -13.182   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.794 -12.408   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.836 -13.139   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      14.789 -14.566   0.000  0.00  0.00           N+0
CONECT    1    2    3    4                                                  
CONECT    2    1                                                            
CONECT    3    1                                                            
CONECT    4    1    5   11                                                  
CONECT    5    4    8                                                       
CONECT    6    7   10                                                       
CONECT    7    6    9                                                       
CONECT    8    5    9                                                       
CONECT    9    7    8                                                       
CONECT   10    6                                                            
CONECT   11    4                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
Download

3D PDB for NP0000457 (DL-2-Aminooctanoic acid)

COMPND    HMDB0000991
HETATM    1  C1  UNL     1      -3.935  -0.734  -0.080  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.488   0.700  -0.000  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.092   0.805   0.584  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.092   0.054  -0.265  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.278   0.199   0.373  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.327  -0.550  -0.458  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.650  -0.349   0.251  1.00  0.00           C  
HETATM    8  N1  UNL     1       2.947   1.013   0.318  1.00  0.00           N  
HETATM    9  C8  UNL     1       3.740  -1.122  -0.381  1.00  0.00           C  
HETATM   10  O1  UNL     1       3.708  -2.363  -0.555  1.00  0.00           O  
HETATM   11  O2  UNL     1       4.870  -0.446  -0.810  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.666  -1.316   0.839  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.508  -1.226  -0.979  1.00  0.00           H  
HETATM   14  H3  UNL     1      -5.053  -0.721  -0.226  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.539   1.133  -1.017  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.161   1.305   0.642  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.744   1.856   0.625  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.051   0.356   1.595  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.355  -1.001  -0.424  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.006   0.513  -1.279  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.320  -0.247   1.388  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.557   1.264   0.486  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.324  -0.179  -1.489  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.105  -1.637  -0.473  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.520  -0.758   1.275  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.035   1.461   1.225  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.221   1.513  -0.510  1.00  0.00           H  
HETATM   28  H17 UNL     1       5.086   0.478  -0.459  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    9   25
CONECT    8   26   27
CONECT    9   10   10   11
CONECT   11   28
END
Download

SMILES for NP0000457 (DL-2-Aminooctanoic acid)

CCCCCCC(N)C(O)=O
Download

INCHI for NP0000457 (DL-2-Aminooctanoic acid)

InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
Download
View in JSmol
Synonyms
ValueSource
(+-)-2-Aminooctanoic acidChEBI
(+/-)-2-aminooctanoic acidChEBI
2-Amino-DL-caprylic acidChEBI
2-Aminocaprylic acidChEBI
alpha-Aminocaprylic acidChEBI
alpha-Aminooctanoic acidChEBI
D,L-2-Aminooctanoic acidChEBI
DL-2-Aminocaprylic acidChEBI
DL-alpha-Amino-N-caprylic acidChEBI
DL-alpha-Aminocaprylic acidChEBI
NSC 20147ChEBI
(+-)-2-AminooctanoateGenerator
(+/-)-2-aminooctanoateGenerator
2-Amino-DL-caprylateGenerator
2-AminocaprylateGenerator
a-AminocaprylateGenerator
a-Aminocaprylic acidGenerator
alpha-AminocaprylateGenerator
Α-aminocaprylateGenerator
Α-aminocaprylic acidGenerator
a-AminooctanoateGenerator
a-Aminooctanoic acidGenerator
alpha-AminooctanoateGenerator
Α-aminooctanoateGenerator
Α-aminooctanoic acidGenerator
D,L-2-AminooctanoateGenerator
DL-2-AminocaprylateGenerator
DL-a-Amino-N-caprylateGenerator
DL-a-Amino-N-caprylic acidGenerator
DL-alpha-Amino-N-caprylateGenerator
DL-Α-amino-N-caprylateGenerator
DL-Α-amino-N-caprylic acidGenerator
DL-a-AminocaprylateGenerator
DL-a-Aminocaprylic acidGenerator
DL-alpha-AminocaprylateGenerator
DL-Α-aminocaprylateGenerator
DL-Α-aminocaprylic acidGenerator
DL-2-AminooctanoateGenerator
(+/-)-2-amino-octanoateHMDB
(+/-)-2-amino-octanoic acidHMDB
2-Amino-DL-octanoateHMDB
2-Amino-DL-octanoic acidHMDB
2-AminooctanoateHMDB
2-Aminooctanoic acidHMDB
DL-2-Amino-octanoateHMDB
DL-2-Aminooctanoic acidChEBI
Chemical FormulaC8H17NO2
Average Mass159.2261 Da
Monoisotopic Mass159.12593 Da
IUPAC Name2-aminooctanoic acid
Traditional Name(+-)-2-aminooctanoic acid
CAS Registry Number644-90-6
SMILES
CCCCCCC(N)C(O)=O
InChI Identifier
InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChI KeyAKVBCGQVQXPRLD-UHFFFAOYSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Anas platyrhynchosFooDB
AnatidaeFooDB
Anser anserFooDB
Bison bisonFooDB
Bos taurusFooDB
Bos taurus X Bison bisonFooDB
Bubalus bubalisFooDB
Capra aegagrus hircusFooDB
CervidaeFooDB
Cervus canadensisFooDB
ColumbaFooDB
ColumbidaeFooDB
Dromaius novaehollandiaeFooDB
Equus caballusFooDB
Gallus gallusFooDB
Lagopus mutaFooDB
LeporidaeFooDB
Lepus timidusFooDB
Melanitta fuscaFooDB
Meleagris gallopavoFooDB
Numida meleagrisFooDB
OdocoileusFooDB
OryctolagusFooDB
Ovis ariesFooDB
PhasianidaeFooDB
Phasianus colchicusFooDB
Struthio camelusFooDB
Sus scrofaFooDB
Sus scrofa domesticaFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Medium-chain fatty acid
  • Amino fatty acid
  • Fatty acid
  • Fatty acyl
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organopnictogen compound
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Organic oxygen compound
  • Amine
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point194 - 196 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility19 mg/mLNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility5.36 g/LALOGPS
logP-0.99ALOGPS
logP-0.54ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)2.89ChemAxon
pKa (Strongest Basic)9.53ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.43 m³·mol⁻¹ChemAxon
Polarizability18.72 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0000991
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB022354
KNApSAcK IDNot Available
Chemspider ID62727
KEGG Compound IDNot Available
BioCyc IDCPD-3687
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN ID5923
PubChem Compound69522
PDB IDNot Available
ChEBI ID75145
Good Scents IDNot Available
References
General References
  1. PARRY TE: Paper chromatography of 56 amino compounds using phenol and butanol-acetic acid as solvents with illustrative chromatograms of normal and abnormal urines. Clin Chim Acta. 1957 Apr;2(2):115-25. [PubMed:13447222 ]
  2. Mung D, Li L: Applying quantitative metabolomics based on chemical isotope labeling LC-MS for detecting potential milk adulterant in human milk. Anal Chim Acta. 2018 Feb 25;1001:78-85. doi: 10.1016/j.aca.2017.11.019. Epub 2017 Nov 14. [PubMed:29291809 ]
  3. KAMEDA Y, MATSUI K, KIMURA Y, TOYOURA E, TAKEUCHI E: Studies on acylase activity and micro-organisms. XVII. Optical resolution of tryptophan, 2-aminohexanedioic acid, and 2-aminooctanoic acid by metabolism of soil baceteria on benzoyl derivatives of DL-amino acids. Chem Pharm Bull (Tokyo). 1962 Sep;10:827-30. doi: 10.1248/cpb.10.827. [PubMed:14030438 ]
  4. Appelqvist LA, Nair BM: An improved technique for the gas-liquid chromatographic separation of the N-trifluoroacetyl n-butyl derivatives of amino acids. J Chromatogr. 1976 Sep 15;124(2):239-45. doi: 10.1016/s0021-9673(00)89739-3. [PubMed:965460 ]
  5. Shan M, Meng F, Zhou L, Lu F, Bie X, Zhao H, Lu Z: Surfactin inhibits the growth of Propionibacterium acnes by destroying the cell wall and membrane. Lett Appl Microbiol. 2021 Oct 4. doi: 10.1111/lam.13576. [PubMed:34607389 ]