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Showing NP-Card for N-Carboxyacetyl-D-phenylalanine (NP0335789)

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Record Information
Version2.0
Created at2024-09-11 03:14:36 UTC
Updated at2024-09-11 03:14:37 UTC
NP-MRD IDNP0335789
Secondary Accession NumbersNone
Natural Product Identification
Common NameN-Carboxyacetyl-D-phenylalanine
Description Based on a literature review very few articles have been published on N-Carboxyacetyl-D-phenylalanine.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335789 (N-Carboxyacetyl-D-phenylalanine)


  Mrv2104 05262305462D          

 18 18  0  0  0  0            999 V2000
    0.5739    1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    0.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381    1.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -0.3280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -1.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -1.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
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3D MOL for NP0335789 (N-Carboxyacetyl-D-phenylalanine)

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3D SDF for NP0335789 (N-Carboxyacetyl-D-phenylalanine)

  Mrv2104 05262305462D          

 18 18  0  0  0  0            999 V2000
    0.5739    1.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2463    0.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7381    1.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8049    0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4616    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -0.3280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -1.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0664   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7232   -0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -1.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2001   -0.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335789

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)CC(=O)NC(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C12H13NO5/c14-10(7-11(15)16)13-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)

> <INCHI_KEY>
IHAMOIOWKITHQZ-UHFFFAOYNA-N

> <FORMULA>
C12H13NO5

> <MOLECULAR_WEIGHT>
251.238

> <EXACT_MASS>
251.079372523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.03179680084743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-carboxyacetamido)-3-phenylpropanoic acid

> <JCHEM_LOGP>
0.7886901019999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.134195958169494

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4299208546570945

> <JCHEM_PKA_STRONGEST_BASIC>
-6.053592235144008

> <JCHEM_POLAR_SURFACE_AREA>
103.7

> <JCHEM_REFRACTIVITY>
60.90420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-carboxyacetamido)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0335789 (N-Carboxyacetyl-D-phenylalanine)
Download
PDB for NP0335789 (N-Carboxyacetyl-D-phenylalanine)
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  O   UNK     0       1.071   2.297   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.460   1.838   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.378   2.910   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -4.595  -0.612   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.369   0.153   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.369   1.684   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.595   2.451   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.974   1.684   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.974   0.153   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.991  -0.612   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.612   0.306   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.612  -0.612   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       1.991  -2.910   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.991  -1.378   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.217  -0.612   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.595  -1.378   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.595  -2.910   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       5.974  -0.612   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2                                                            
CONECT    4    5    9                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
CONECT   10    5   11                                                       
CONECT   11    2   10   12                                                  
CONECT   12   11   14                                                       
CONECT   13   14                                                            
CONECT   14   12   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

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3D PDB for NP0335789 (N-Carboxyacetyl-D-phenylalanine)
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SMILES for NP0335789 (N-Carboxyacetyl-D-phenylalanine)
OC(=O)CC(=O)NC(CC1=CC=CC=C1)C(O)=O
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INCHI for NP0335789 (N-Carboxyacetyl-D-phenylalanine)
InChI=1/C12H13NO5/c14-10(7-11(15)16)13-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)
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View in JSmol
SynonymsNot Available
Chemical FormulaC12H13NO5
Average Mass251.2380 Da
Monoisotopic Mass251.07937 Da
IUPAC Name2-(2-carboxyacetamido)-3-phenylpropanoic acid
Traditional Name2-(2-carboxyacetamido)-3-phenylpropanoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)CC(=O)NC(CC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1/C12H13NO5/c14-10(7-11(15)16)13-9(12(17)18)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)
InChI KeyIHAMOIOWKITHQZ-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
logP0.79ChemAxon
pKa (Strongest Acidic)3.43ChemAxon
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area103.7 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity60.9 m³·mol⁻¹ChemAxon
Polarizability24.03 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