NP-MRD: Showing NP-Card for 3-Nitro-L-tyrosine ethyl ester hydrochloride (NP0138890)

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Record Information

Version

1.0

Created at

2022-06-29 19:21:53 UTC

Updated at

2022-06-29 19:21:53 UTC

NP-MRD ID

NP0138890

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Nitro-L-tyrosine ethyl ester hydrochloride

Description

3-Nitro-L-tyrosine ethyl ester hydrochloride belongs to the class of organic compounds known as tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 3-Nitro-L-tyrosine ethyl ester hydrochloride.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 34 33  0  0  0  0  0  0  0  0999 V2000
   -5.2877   -0.4188   -0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4772    0.8133   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    0.5605   -0.8291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3318   -0.0525    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -0.4028    1.1970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764   -0.3175    0.0106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3624    0.1491   -1.2620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0683    0.3839    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    0.0263    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.0971    1.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -1.4553    1.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0492   -0.7008    0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3359   -1.1397    0.2208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015    0.4183   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2915    1.2233   -1.0547 N   0  0  0  0  0  4  0  0  0  0  0  0
    5.5110    1.3957   -0.9122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    1.8766   -2.1092 O   0  0  0  0  0  1  0  0  0  0  0  0
    2.1703    0.7754    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6920    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6314   -1.3147   -0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0196   -0.5110   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694   -0.4030    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800    1.5614    0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7857    1.3133   -1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -1.4299    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1938   -0.6020   -1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9845    0.9147   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441    1.4748    0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3759    0.1207    2.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -1.7262    2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109   -2.3526    1.6825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0725   -0.7465   -0.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857    1.6630   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6920    0.0000    0.0000 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
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 18  2  0
 18 14  1  0
 14 12  2  0
 12 13  1  0
 12 11  1  0
 11 10  2  0
 14 15  1  0
 15 17  1  0
 15 16  2  0
 10  9  1  0
 19 34  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  6 25  1  6
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 18 33  1  0
 13 32  1  0
 11 31  1  0
 10 30  1  0
M  CHG  2  15   1  17  -1
M  END


  Mrv1652306292221212D          

 19 18  0  0  1  0            999 V2000
   -4.0090    0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2945    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800    0.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    1.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    0.0229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4366    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -1.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    0.4354    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1357    0.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213    1.2604    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1511   -0.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1393    0.0000    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  6 18  1  6  0  0  0
M  CHG  2  15   1  17  -1
M  END
> <DATABASE_ID>
NP0138890

> <DATABASE_NAME>
NP-MRD

> <SMILES>
Cl.CCOC(=O)[C@@H](N)CC1=CC(=C(O)C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O5.ClH/c1-2-18-11(15)8(12)5-7-3-4-10(14)9(6-7)13(16)17;/h3-4,6,8,14H,2,5,12H2,1H3;1H/t8-;/m0./s1

> <INCHI_KEY>
GITKQXFBNJTMRP-QRPNPIFTSA-N

> <FORMULA>
C11H15ClN2O5

> <MOLECULAR_WEIGHT>
290.7

> <EXACT_MASS>
290.0669493

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.533499229794316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate hydrochloride

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.5412709293178163

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.389003903085565

> <JCHEM_PKA_STRONGEST_BASIC>
7.127251816160835

> <JCHEM_POLAR_SURFACE_AREA>
115.69

> <JCHEM_REFRACTIVITY>
62.935400000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S)-2-amino-3-(4-hydroxy-3-nitrophenyl)propanoate hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      -7.483   0.043   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.150   0.813   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.816   0.043   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -3.482   0.813   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.482   2.353   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.149   0.043   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.815   0.813   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.519   0.043   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.852   0.813   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.186   0.043   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.186  -1.497   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.852  -2.267   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.519  -1.497   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.520  -2.267   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.520   0.813   0.000  0.00  0.00           N+1
HETATM   16  O   UNK     0       5.853   0.043   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       4.520   2.353   0.000  0.00  0.00           O-1
HETATM   18  N   UNK     0      -2.149  -1.497   0.000  0.00  0.00           N+0
HETATM   19 Cl   UNK     0       9.593   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   18                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    6                                                            
MASTER        0    0    0    0    0    0    0    0   19    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₅ClN₂O₅

Average Mass

290.7000 Da

Monoisotopic Mass

290.06695 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

66737-54-0

SMILES

Cl.CCOC(=O)[C@@H](N)CC1=CC(=C(O)C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C11H14N2O5.ClH/c1-2-18-11(15)8(12)5-7-3-4-10(14)9(6-7)13(16)17;/h3-4,6,8,14H,2,5,12H2,1H3;1H/t8-;/m0./s1

InChI Key

GITKQXFBNJTMRP-QRPNPIFTSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 tyrosine and derivatives. Tyrosine and derivatives are compounds containing tyrosine or a derivative thereof resulting from reaction of tyrosine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Tyrosine and derivatives

Alternative Parents

Substituents

Tyrosine or derivatives
Phenylalanine or derivatives
Alpha-amino acid ester
Amphetamine or derivatives
Nitrophenol
Nitrobenzene
Nitroaromatic compound
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acid ester
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Fatty acyl
C-nitro compound
Organic nitro compound
Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Organic oxygen compound
Amine
Organic salt
Organic nitrogen compound
Primary aliphatic amine
Hydrochloride
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxide
Primary amine
Organic zwitterion
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

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

2344719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3088543

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-Nitro-L-tyrosine ethyl ester hydrochloride (NP0138890)

MOL for NP0138890 (3-Nitro-L-tyrosine ethyl ester hydrochloride)

3D MOL for NP0138890 (3-Nitro-L-tyrosine ethyl ester hydrochloride)

3D SDF for NP0138890 (3-Nitro-L-tyrosine ethyl ester hydrochloride)

3D-SDF for NP0138890 (3-Nitro-L-tyrosine ethyl ester hydrochloride)

PDB for NP0138890 (3-Nitro-L-tyrosine ethyl ester hydrochloride)

3D PDB for NP0138890 (3-Nitro-L-tyrosine ethyl ester hydrochloride)

SMILES for NP0138890 (3-Nitro-L-tyrosine ethyl ester hydrochloride)

INCHI for NP0138890 (3-Nitro-L-tyrosine ethyl ester hydrochloride)

Structure for NP0138890 (3-Nitro-L-tyrosine ethyl ester hydrochloride)

3D Structure for NP0138890 (3-Nitro-L-tyrosine ethyl ester hydrochloride)