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Showing NP-Card for L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid (NP0337866)

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Record Information
Version2.0
Created at2024-09-11 12:48:13 UTC
Updated at2024-09-11 12:48:14 UTC
NP-MRD IDNP0337866
Secondary Accession NumbersNone
Natural Product Identification
Common NameL-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337866 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)


  Mrv2104 05262315202D          

 12 12  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
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3D MOL for NP0337866 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)

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3D SDF for NP0337866 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)

  Mrv2104 05262315202D          

 12 12  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 11  6  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337866

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CN1OC(=O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)

> <INCHI_KEY>
BDHFFHBFJUZSBF-UHFFFAOYNA-N

> <FORMULA>
C6H8N2O4

> <MOLECULAR_WEIGHT>
172.14

> <EXACT_MASS>
172.048406746

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.984204935382042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-(5-oxo-2,5-dihydro-1,2-oxazol-2-yl)propanoic acid

> <JCHEM_LOGP>
-3.5050488013213354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7650651648378244

> <JCHEM_PKA_STRONGEST_BASIC>
9.024602369235131

> <JCHEM_POLAR_SURFACE_AREA>
92.86

> <JCHEM_REFRACTIVITY>
37.7533

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-(5-oxo-1,2-oxazol-2-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337866 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)
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PDB for NP0337866 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)
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  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      -1.608   3.620   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.608   6.700   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.060   6.700   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    8                                                       
CONECT    3    4    8                                                       
CONECT    4    3    6    7                                                  
CONECT    5    1    9   12                                                  
CONECT    6    4   10   11                                                  
CONECT    7    4                                                            
CONECT    8    2    3   12                                                  
CONECT    9    5                                                            
CONECT   10    6                                                            
CONECT   11    6                                                            
CONECT   12    5    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0337866 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)
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SMILES for NP0337866 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)
NC(CN1OC(=O)C=C1)C(O)=O
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INCHI for NP0337866 (L-alpha-Amino-5-oxo-2(5H)-isoxazolepropanoic acid)
InChI=1/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)
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SynonymsNot Available
Chemical FormulaC6H8N2O4
Average Mass172.1400 Da
Monoisotopic Mass172.04841 Da
IUPAC Name2-amino-3-(5-oxo-2,5-dihydro-1,2-oxazol-2-yl)propanoic acid
Traditional Name2-amino-3-(5-oxo-1,2-oxazol-2-yl)propanoic acid
CAS Registry NumberNot Available
SMILES
NC(CN1OC(=O)C=C1)C(O)=O
InChI Identifier
InChI=1/C6H8N2O4/c7-4(6(10)11)3-8-2-1-5(9)12-8/h1-2,4H,3,7H2,(H,10,11)
InChI KeyBDHFFHBFJUZSBF-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
logP-3.5ChemAxon
pKa (Strongest Acidic)1.77ChemAxon
pKa (Strongest Basic)9.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area92.86 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.75 m³·mol⁻¹ChemAxon
Polarizability14.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available