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Showing NP-Card for L-Tyrosine ethyl ester hydrochloride (NP0338613)

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Record Information
Version2.0
Created at2024-09-11 16:23:47 UTC
Updated at2024-09-11 16:23:47 UTC
NP-MRD IDNP0338613
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-Tyrosine ethyl ester hydrochloride
Description Based on a literature review very few articles have been published on L-Tyrosine ethyl ester hydrochloride.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338613 (L-Tyrosine ethyl ester hydrochloride)


  Mrv2104 05262318562D          

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    1.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
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3D MOL for NP0338613 (L-Tyrosine ethyl ester hydrochloride)

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3D SDF for NP0338613 (L-Tyrosine ethyl ester hydrochloride)

  Mrv2104 05262318562D          

 16 15  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    1.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    0.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -1.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  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
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338613

> <DATABASE_NAME>
NP-MRD

> <SMILES>
Cl.CCOC(=O)C(N)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C11H15NO3.ClH/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8;/h3-6,10,13H,2,7,12H2,1H3;1H

> <INCHI_KEY>
BQULAXAVRFIAHN-UHFFFAOYNA-N

> <FORMULA>
C11H16ClNO3

> <MOLECULAR_WEIGHT>
245.7

> <EXACT_MASS>
245.0818711

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.198083391337736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride

> <JCHEM_LOGP>
1.2767517419999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.505286555491349

> <JCHEM_PKA_STRONGEST_BASIC>
6.989435726847034

> <JCHEM_POLAR_SURFACE_AREA>
72.55

> <JCHEM_REFRACTIVITY>
56.614900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
L-tyrosine, ethyl ester hydrochloride

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338613 (L-Tyrosine ethyl ester hydrochloride)
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PDB for NP0338613 (L-Tyrosine ethyl ester hydrochloride)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
HETATM    2  O   UNK     0       8.181   2.567   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.181   1.027   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       6.847   0.257   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.514   1.027   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.180   0.257   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.515   0.257   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       9.515  -1.283   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.848   1.027   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.182   0.257   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.516   1.027   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.850   0.257   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.850  -1.283   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.183  -2.053   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.516  -2.053   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.182  -1.283   0.000  0.00  0.00           C+0
CONECT    2    3                                                            
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

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3D PDB for NP0338613 (L-Tyrosine ethyl ester hydrochloride)
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SMILES for NP0338613 (L-Tyrosine ethyl ester hydrochloride)
Cl.CCOC(=O)C(N)CC1=CC=C(O)C=C1
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INCHI for NP0338613 (L-Tyrosine ethyl ester hydrochloride)
InChI=1/C11H15NO3.ClH/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8;/h3-6,10,13H,2,7,12H2,1H3;1H
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SynonymsNot Available
Chemical FormulaC11H16ClNO3
Average Mass245.7000 Da
Monoisotopic Mass245.08187 Da
IUPAC Nameethyl 2-amino-3-(4-hydroxyphenyl)propanoate hydrochloride
Traditional NameL-tyrosine, ethyl ester hydrochloride
CAS Registry NumberNot Available
SMILES
Cl.CCOC(=O)C(N)CC1=CC=C(O)C=C1
InChI Identifier
InChI=1/C11H15NO3.ClH/c1-2-15-11(14)10(12)7-8-3-5-9(13)6-4-8;/h3-6,10,13H,2,7,12H2,1H3;1H
InChI KeyBQULAXAVRFIAHN-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.28ChemAxon
pKa (Strongest Acidic)9.51ChemAxon
pKa (Strongest Basic)6.99ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.55 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity56.61 m³·mol⁻¹ChemAxon
Polarizability22.2 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available