NP-MRD: Showing NP-Card for Valyltyrosine (NP0136718)

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Record Information

Version

2.0

Created at

2022-05-12 15:21:42 UTC

Updated at

2022-05-12 15:21:43 UTC

NP-MRD ID

NP0136718

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Valyltyrosine

Description

Val-Tyr, also known as L-val-L-tyr or V-Y, belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Val-Tyr is possibly neutral. Valyltyrosine is found in Trypanosoma brucei. A dipeptide formed from L-valine and L-tyrosine residues.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 40 40  0  0  0  0  0  0  0  0999 V2000
   -3.8517   -0.6203   -1.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8030    0.6694   -0.9975 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2273    1.1556   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2438    0.4208    0.3877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2386    1.7008    1.0732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9099   -0.1990    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -1.3084   -0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    0.4106    0.9300 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -0.1920    0.9001 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4649    0.6405    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8272    0.0867   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606    0.5216    0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449    0.0272    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3791   -0.8982   -0.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6802   -1.4073   -0.1722 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4704   -1.3615   -1.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -0.8472   -0.9954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0638   -0.4838    2.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   -0.1749    3.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727   -1.0743    2.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6957   -0.6303   -2.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500   -1.4860   -1.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9279   -0.7803   -2.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2149    1.4314   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649    0.3543   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3638    1.5698    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3990    1.9915   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0011   -0.2111    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    1.5054    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    2.4302    0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8731    1.3261    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284   -1.1716    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4443    1.6800    0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.6293   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    1.2686    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774    0.3874    1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8662   -2.2307    0.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7666   -2.0904   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337   -1.1832   -1.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4169   -1.8565    3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  9 18  1  0
 18 20  1  0
 18 19  2  0
 17 11  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  6
  3 25  1  0
  3 26  1  0
  3 27  1  0
  4 28  1  1
  5 29  1  0
  5 30  1  0
  8 31  1  0
  9 32  1  6
 10 33  1  0
 10 34  1  0
 12 35  1  0
 13 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 20 40  1  0
M  END


  Mrv1652304062014272D          

 20 20  0  0  0  0            999 V2000
10000.839010001.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.554410001.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.267210001.0118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.980010001.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.692810001.0118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.980010002.2457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.127210001.4228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.413510001.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.701710001.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.413510000.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.127210002.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10000.839010000.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.267210000.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9818 9999.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4110 9999.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.696410000.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1254 9998.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10004.4110 9998.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6964 9998.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9818 9998.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 13  1  6  0  0  0
 13 14  1  0  0  0  0
 16 14  1  0  0  0  0
 15 16  2  0  0  0  0
 14 20  2  0  0  0  0
 18 15  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0136718

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1

> <INCHI_KEY>
VEYJKJORLPYVLO-RYUDHWBXSA-N

> <FORMULA>
C14H20N2O4

> <MOLECULAR_WEIGHT>
280.324

> <EXACT_MASS>
280.142307132

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.530038870359455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-1.1394109782384205

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.546934336836463

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.608453569014388

> <JCHEM_PKA_STRONGEST_BASIC>
8.472127238949136

> <JCHEM_POLAR_SURFACE_AREA>
112.64999999999999

> <JCHEM_REFRACTIVITY>
73.39020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)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    8668.2338668.555   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0    8669.5688669.323   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0    8670.8998668.555   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8672.2298669.323   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0    8673.5608668.555   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0    8672.2298670.859   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0    8666.9048669.323   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8665.5728668.555   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8664.2438669.323   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8665.5728667.019   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0    8666.9048670.859   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0    8668.2338667.019   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8670.8998667.019   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8672.2338666.249   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8674.9018666.249   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8673.5678667.019   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0    8676.2348663.938   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0    8674.9018664.709   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8673.5678663.939   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8672.2338664.709   0.000  0.00  0.00           C+0
CONECT    1    2    7   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    1    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7                                                            
CONECT   12    1                                                            
CONECT   13    3   14                                                       
CONECT   14   13   16   20                                                  
CONECT   15   16   18                                                       
CONECT   16   14   15                                                       
CONECT   17   18                                                            
CONECT   18   15   19   17                                                  
CONECT   19   18   20                                                       
CONECT   20   14   19                                                       
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

View in JSmol

Synonyms

Value	Source
L-Val-L-tyr	ChEBI
V-Y	ChEBI
Valyltyrosine	ChEBI
VY	ChEBI
L-Valyl-L-tyrosine	HMDB
N-L-Valyl-L-tyrosine	HMDB
N-Valyltyrosine	HMDB
V-Y dipeptide	HMDB
VY dipeptide	HMDB
Val-Tyr	HMDB
Valine tyrosine dipeptide	HMDB
Valine-tyrosine dipeptide	HMDB
Valyl-tyrosine	HMDB

Chemical Formula

C₁₄H₂₀N₂O₄

Average Mass

280.3240 Da

Monoisotopic Mass

280.14231 Da

IUPAC Name

(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H20N2O4/c1-8(2)12(15)13(18)16-11(14(19)20)7-9-3-5-10(17)6-4-9/h3-6,8,11-12,17H,7,15H2,1-2H3,(H,16,18)(H,19,20)/t11-,12-/m0/s1

InChI Key

VEYJKJORLPYVLO-RYUDHWBXSA-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

Species Name	Source	Reference
Trypanosoma brucei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Valine or derivatives
Alpha-amino acid amide
3-phenylpropanoic-acid
Amphetamine or derivatives
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty amide
N-acyl-amine
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Amino acid or derivatives
Carboxamide group
Carboxylic acid salt
Amino acid
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Organic salt
Hydrocarbon derivative
Primary aliphatic amine
Organic nitrogen compound
Amine
Organic oxygen compound
Carbonyl group
Organic oxide
Organic zwitterion
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dipeptide (CHEBI:73703 )

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	-1.7	ALOGPS
logP	-1.1	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	3.61	ChemAxon
pKa (Strongest Basic)	8.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	112.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	73.39 m³·mol⁻¹	ChemAxon
Polarizability	28.53 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0029139

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5373134

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7009554

PDB ID

Not Available

ChEBI ID

73703

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Valyltyrosine (NP0136718)

MOL for NP0136718 (Valyltyrosine)

3D MOL for NP0136718 (Valyltyrosine)

3D SDF for NP0136718 (Valyltyrosine)

3D-SDF for NP0136718 (Valyltyrosine)

PDB for NP0136718 (Valyltyrosine)

3D PDB for NP0136718 (Valyltyrosine)

SMILES for NP0136718 (Valyltyrosine)

INCHI for NP0136718 (Valyltyrosine)

Structure for NP0136718 (Valyltyrosine)

3D Structure for NP0136718 (Valyltyrosine)