NP-MRD: Showing NP-Card for Phenylalanyltryptophan (NP0136602)

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Record Information

Version

2.0

Created at

2022-05-12 15:18:46 UTC

Updated at

2022-05-12 15:18:46 UTC

NP-MRD ID

NP0136602

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phenylalanyltryptophan

Description

Phe-Trp, also known as FW or L-phe-L-TRP, belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. Phe-Trp is possibly neutral. A dipeptide formed from L-phenylalanine and L-tryptophan residues.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304062014062D          

 26 28  0  0  0  0            999 V2000
 9998.1832 9999.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.897410000.1928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6115 9999.7798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.326110000.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0399 9999.7798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.753710000.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0399 9998.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.326110001.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.897410001.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.611510001.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.183210001.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.464810000.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8978 9998.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1834 9998.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4688 9998.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4688 9999.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.183210000.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8978 9999.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.378510001.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.571610001.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.159110000.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7111 9999.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.352010000.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0972 9999.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6492 9998.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4562 9999.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  6 16  1  0  0  0  0
  1 12  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  2  0  0  0  0
 12 19  2  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.9161    2.0605    0.6048 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    0.8680   -0.0466 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1773   -0.3707    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5997   -0.1582    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9847   -0.5925   -1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2861   -0.4342   -1.6602 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1816    0.1635   -0.7879 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8040    0.5912    0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4890    0.4361    0.9008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    0.7152    0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    1.5676    0.9543 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2812   -0.3948   -0.3075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464   -0.5856   -0.0501 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9404   -0.5607   -1.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3690   -0.7566   -1.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1164   -1.8931   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745   -1.6758   -0.7711 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4398   -0.4040   -0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4745    0.3465    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2948    1.6633    0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0607    2.2506    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0190    1.5156   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1919    0.1952   -0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012   -1.8957    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -2.6071    0.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -2.3836    1.0218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888    2.8286    0.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149    1.9294    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810    0.9642   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776   -0.5266    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7446   -1.2380   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2452   -1.0607   -1.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5501   -0.7758   -2.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2161    0.2973   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5107    1.0609    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909    0.7693    1.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581   -1.0970   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4978    0.2547    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7704    0.4051   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -1.3666   -1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7749   -2.8523   -1.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1809   -2.3407   -0.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4370   -0.1315    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1092    2.2367    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9006    3.2787    0.7546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289    1.9702   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313   -2.2664    2.0008 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 13 24  1  0
 24 26  1  0
 24 25  2  0
  9  4  1  0
 23 15  1  0
 23 18  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  6
  3 30  1  0
  3 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
 12 37  1  0
 13 38  1  1
 14 39  1  0
 14 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 20 44  1  0
 21 45  1  0
 22 46  1  0
 26 47  1  0
M  END


  Mrv1652304062014062D          

 26 28  0  0  0  0            999 V2000
 9998.1832 9999.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.897410000.1928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6115 9999.7798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.326110000.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0399 9999.7798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.753710000.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0399 9998.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.326110001.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.897410001.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.611510001.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.183210001.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.464810000.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8978 9998.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.1834 9998.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4688 9998.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.4688 9999.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.183210000.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.8978 9999.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.378510001.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.571610001.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9996.159110000.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7111 9999.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.352010000.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.0972 9999.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6492 9998.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4562 9999.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  6  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  6 16  1  0  0  0  0
  1 12  1  0  0  0  0
 21 22  1  0  0  0  0
 12 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  2  0  0  0  0
 12 19  2  0  0  0  0
 20 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0136602

> <DATABASE_NAME>
NP-MRD

> <SMILES>
N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O3/c21-16(10-13-6-2-1-3-7-13)19(24)23-18(20(25)26)11-14-12-22-17-9-5-4-8-15(14)17/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)/t16-,18-/m0/s1

> <INCHI_KEY>
JMCOUWKXLXDERB-WMZOPIPTSA-N

> <FORMULA>
C20H21N3O3

> <MOLECULAR_WEIGHT>
351.406

> <EXACT_MASS>
351.158291548

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.601762630506606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-0.07

> <JCHEM_LOGP>
0.032459887026007175

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.657754435753343

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8391124557889653

> <JCHEM_PKA_STRONGEST_BASIC>
8.009689937760344

> <JCHEM_POLAR_SURFACE_AREA>
108.20999999999998

> <JCHEM_REFRACTIVITY>
98.11920000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-APR-20         0                                  
HETATM    1  C   UNK     0    8663.2758666.256   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8664.6088667.027   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0    8665.9418666.256   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0    8667.2758667.027   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8668.6088666.256   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8669.9408667.027   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0    8668.6088664.715   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0    8667.2758668.566   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8664.6088668.566   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8665.9418669.334   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8663.2758669.334   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8661.9348667.009   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8673.9438664.716   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8672.6098663.946   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8671.2758664.716   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8671.2758666.256   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8672.6098667.026   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8673.9438666.256   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8661.7738668.541   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0    8660.2678668.861   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0    8659.4978667.527   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8660.5278666.383   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8657.9908667.207   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8657.5158665.742   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8658.5458664.598   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8660.0528664.918   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   16                                                       
CONECT    7    5                                                            
CONECT    8    4                                                            
CONECT    9    2   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   22   19                                                  
CONECT   13   14   18                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17    6                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   12   20                                                       
CONECT   20   21   19                                                       
CONECT   21   22   23   20                                                  
CONECT   22   21   12   26                                                  
CONECT   23   24   21                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   22                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
FW	ChEBI
L-Phe-L-TRP	ChEBI
N-(3-Phenyl-L-alanyl)-L-tryptophan	ChEBI
N-L-Phenylalanyl-L-tryptophan	ChEBI
Phenylalanyl-tryptophan	ChEBI
Phenylalanyltryptophan	ChEBI
Phenylalanyltryptophan monoacetate, (L,L)-isomer	MeSH
Phenylalanyltryptophan, (D,D)-isomer	MeSH
Phenylalanyltryptophan, (L,D)-isomer	MeSH
F-W dipeptide	HMDB
FW dipeptide	HMDB
L-Phenylalanyl-L-tryptophan	HMDB
N-Phenylalanyltryptophan	HMDB
Phe-Trp	HMDB
Phenylalanine tryptophan dipeptide	HMDB
Phenylalanine-tryptophan dipeptide	HMDB

Chemical Formula

C₂₀H₂₁N₃O₃

Average Mass

351.4060 Da

Monoisotopic Mass

351.15829 Da

IUPAC Name

(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1S/C20H21N3O3/c21-16(10-13-6-2-1-3-7-13)19(24)23-18(20(25)26)11-14-12-22-17-9-5-4-8-15(14)17/h1-9,12,16,18,22H,10-11,21H2,(H,23,24)(H,25,26)/t16-,18-/m0/s1

InChI Key

JMCOUWKXLXDERB-WMZOPIPTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Indolyl carboxylic acid derivative
Alpha-amino acid or derivatives
Amphetamine or derivatives
3-alkylindole
Indole
Indole or derivatives
Aralkylamine
Substituted pyrrole
Monocyclic benzene moiety
Benzenoid
Pyrrole
Heteroaromatic compound
Amino acid or derivatives
Amino acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Amine
Primary aliphatic amine
Organic oxide
Carbonyl group
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

dipeptide (CHEBI:74751 )

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	-0.07	ALOGPS
logP	0.032	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.84	ChemAxon
pKa (Strongest Basic)	8.01	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.21 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	98.12 m³·mol⁻¹	ChemAxon
Polarizability	37.6 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

118886

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

134906

PDB ID

Not Available

ChEBI ID

74751

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Phenylalanyltryptophan (NP0136602)

MOL for NP0136602 (Phenylalanyltryptophan)

3D MOL for NP0136602 (Phenylalanyltryptophan)

3D SDF for NP0136602 (Phenylalanyltryptophan)

3D-SDF for NP0136602 (Phenylalanyltryptophan)

PDB for NP0136602 (Phenylalanyltryptophan)

3D PDB for NP0136602 (Phenylalanyltryptophan)

SMILES for NP0136602 (Phenylalanyltryptophan)

INCHI for NP0136602 (Phenylalanyltryptophan)

Structure for NP0136602 (Phenylalanyltryptophan)

3D Structure for NP0136602 (Phenylalanyltryptophan)