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Showing NP-Card for 2-amino-4,4-dichlorobutanoic acid (NP0216255)

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Record Information
Version2.0
Created at2022-09-05 16:08:25 UTC
Updated at2022-09-05 16:08:25 UTC
NP-MRD IDNP0216255
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-amino-4,4-dichlorobutanoic acid
Description2-Amino-4,4-dichlorobutanoic acid belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). 2-amino-4,4-dichlorobutanoic acid is found in Streptomyces armentosus. 2-Amino-4,4-dichlorobutanoic acid is a very strong basic compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0216255 (2-amino-4,4-dichlorobutanoic acid)


  Mrv1533004171506562D          

  9  8  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
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3D MOL for NP0216255 (2-amino-4,4-dichlorobutanoic acid)

     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.6472   -0.4969    1.2627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411    0.3962    0.1729 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5691   -0.2696   -0.8408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656   -0.6746   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6415    0.8078    0.4748 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9844   -1.4391   -1.2797 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5527    0.9500   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    1.7407   -1.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    0.5870    0.0281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -0.3395    2.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -1.4857    0.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2542    1.2408    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -1.2154   -1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    0.3774   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -1.3595    0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    1.1804    0.7765 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  1  0
  4  6  1  0
  2  7  1  0
  7  9  1  0
  7  8  2  0
  1 10  1  0
  1 11  1  0
  2 12  1  1
  3 13  1  0
  3 14  1  0
  4 15  1  0
  9 16  1  0
M  END
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3D SDF for NP0216255 (2-amino-4,4-dichlorobutanoic acid)


  Mrv1533004171506562D          

  9  8  0  0  0  0            999 V2000
    1.9520    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    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
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0216255

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NC(CC(Cl)Cl)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7Cl2NO2/c5-3(6)1-2(7)4(8)9/h2-3H,1,7H2,(H,8,9)

> <INCHI_KEY>
DGJTWBMINQYSMS-UHFFFAOYSA-N

> <FORMULA>
C4H7Cl2NO2

> <MOLECULAR_WEIGHT>
172.01

> <EXACT_MASS>
170.9853839

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
14.578618224450889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4,4-dichlorobutanoic acid

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-1.594655411198912

> <ALOGPS_LOGS>
-0.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4952123140173255

> <JCHEM_PKA_STRONGEST_BASIC>
9.446939826705993

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
34.5979

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4,4-dichlorobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0216255 (2-amino-4,4-dichlorobutanoic acid)

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PDB for NP0216255 (2-amino-4,4-dichlorobutanoic acid)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  N   UNK     0       3.644   3.644   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0      -0.357   1.334   0.000  0.00  0.00          Cl+0
HETATM    6 Cl   UNK     0       0.976   3.644   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.311   2.104   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.977  -0.206   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0216255 (2-amino-4,4-dichlorobutanoic acid)
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SMILES for NP0216255 (2-amino-4,4-dichlorobutanoic acid)
NC(CC(Cl)Cl)C(O)=O
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INCHI for NP0216255 (2-amino-4,4-dichlorobutanoic acid)
InChI=1S/C4H7Cl2NO2/c5-3(6)1-2(7)4(8)9/h2-3H,1,7H2,(H,8,9)
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View in JSmol
Synonyms
ValueSource
2-Amino-4,4-dichlorobutanoateGenerator
Chemical FormulaC4H7Cl2NO2
Average Mass172.0100 Da
Monoisotopic Mass170.98538 Da
IUPAC Name2-amino-4,4-dichlorobutanoic acid
Traditional Name2-amino-4,4-dichlorobutanoic acid
CAS Registry NumberNot Available
SMILES
NC(CC(Cl)Cl)C(O)=O
InChI Identifier
InChI=1S/C4H7Cl2NO2/c5-3(6)1-2(7)4(8)9/h2-3H,1,7H2,(H,8,9)
InChI KeyDGJTWBMINQYSMS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces armentosusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlpha amino acids  
Alternative Parents
Substituents
  • Alpha-amino acid
    • 

  • Halogenated fatty acid
    • 

  • Fatty acid
    • 

  • Fatty acyl
    • 

  • Amino acid
    • 

  • Carboxylic acid
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alkyl chloride
    • 

  • Hydrocarbon derivative
    • 

  • Primary amine
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Organic oxide
    • 

  • Primary aliphatic amine
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Carbonyl group
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • Alkyl halide
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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-1.8ALOGPS
logP-1.6ChemAxon
logS-0.7ALOGPS
pKa (Strongest Acidic)1.5ChemAxon
pKa (Strongest Basic)9.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity34.6 m³·mol⁻¹ChemAxon
Polarizability14.58 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 Compound581099  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]