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Showing NP-Card for indole-3-acetyl-alanine (NP0339736)

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Record Information
Version2.0
Created at2024-09-11 23:18:15 UTC
Updated at2024-09-11 23:18:15 UTC
NP-MRD IDNP0339736
Secondary Accession NumbersNone
Natural Product Identification
Common Nameindole-3-acetyl-alanine
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339736 (indole-3-acetyl-alanine)


  Mrv2104 05272301502D          

 18 19  0  0  0  0            999 V2000
    0.4542   -5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -5.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -5.0405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2602   -3.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -4.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -5.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -5.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -4.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -3.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -4.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -5.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -6.0325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -5.8655    0.0000 O   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
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  2  0  0  0  0
  7 18  2  0  0  0  0
M  CHG  1   4  -1
M  END
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3D MOL for NP0339736 (indole-3-acetyl-alanine)

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3D SDF for NP0339736 (indole-3-acetyl-alanine)

  Mrv2104 05272301502D          

 18 19  0  0  0  0            999 V2000
    0.4542   -5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542   -5.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -5.0405    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2602   -3.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687   -4.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -5.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -5.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0658   -4.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3207   -3.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277   -3.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6798   -4.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -5.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053   -6.0325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3984   -5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832   -5.8655    0.0000 O   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
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  2  0  0  0  0
  7 18  2  0  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_ID>
NP0339736

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1

> <INCHI_KEY>
FBDCJLXTUCMFLF-UHFFFAOYNA-M

> <FORMULA>
C13H13N2O3

> <MOLECULAR_WEIGHT>
245.259

> <EXACT_MASS>
245.093165867

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.60139455888271

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]propanoate

> <JCHEM_LOGP>
1.173237101

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.432263715984403

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.053593121209233

> <JCHEM_PKA_STRONGEST_BASIC>
-2.779100963797938

> <JCHEM_POLAR_SURFACE_AREA>
85.01999999999998

> <JCHEM_REFRACTIVITY>
76.58660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339736 (indole-3-acetyl-alanine)
Download
PDB for NP0339736 (indole-3-acetyl-alanine)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0       0.848 -10.949   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.848  -9.409   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.486  -8.639   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.819  -9.409   0.000  0.00  0.00           O-1
HETATM    5  O   UNK     0      -0.486  -7.099   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       2.182  -8.639   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.515  -9.409   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.849  -8.639   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.183  -9.409   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.590  -8.783   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.065  -7.318   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.572  -6.998   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.602  -8.142   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.126  -9.607   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.620  -9.927   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.850 -11.261   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       6.344 -10.940   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.515 -10.949   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    2    7                                                       
CONECT    7    6    8   18                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16    9                                                       
CONECT   18    7                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

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3D PDB for NP0339736 (indole-3-acetyl-alanine)
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SMILES for NP0339736 (indole-3-acetyl-alanine)
CC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O
Download
INCHI for NP0339736 (indole-3-acetyl-alanine)
InChI=1/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1
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View in JSmol
SynonymsNot Available
Chemical FormulaC13H13N2O3
Average Mass245.2590 Da
Monoisotopic Mass245.09317 Da
IUPAC Name2-[2-(1H-indol-3-yl)acetamido]propanoate
Traditional Name2-[2-(1H-indol-3-yl)acetamido]propanoate
CAS Registry NumberNot Available
SMILES
CC(NC(=O)CC1=CNC2=C1C=CC=C2)C([O-])=O
InChI Identifier
InChI=1/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/p-1
InChI KeyFBDCJLXTUCMFLF-UHFFFAOYNA-M
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
logP1.17ChemAxon
pKa (Strongest Acidic)4.05ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.02 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity76.59 m³·mol⁻¹ChemAxon
Polarizability24.6 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available