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Showing NP-Card for (2s)-2-(phenylamino)propanoic acid (NP0278319)

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Record Information
Version2.0
Created at2022-09-09 03:17:46 UTC
Updated at2022-09-09 03:17:47 UTC
NP-MRD IDNP0278319
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2s)-2-(phenylamino)propanoic acid
DescriptionPhenyl-Alanine belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. (2s)-2-(phenylamino)propanoic acid is found in Achillea millefolium, Aesculus californica, Allium sativum, Artemia salina, Asterias forbesi, Brassica napus, Cajanus cajan, Cannabis sativa, Capsicum annuum, Claviceps purpurea, Cucurbita foetidissima, Daucus carota, Erythroxylum coca, Flammulina velutipes, Glycine max, Hedera helix, Indigofera hendecaphylla, Musa acuminata, Nasturtium officinale, Nicotiana tabacum, Opuntia ficus-indica, Panax ginseng, Passiflora incarnata, Pentaclethra macrophylla, Picea mariana, Pinus ponderosa, Pisum sativum, Prunus domestica, Psophocarpus tetragonolobus, Rhynchospora colorata, Sida hermaphrodita, Taraxacum formosanum, Telekia speciosa, Valeriana officinalis and Verpa bohemica. (2s)-2-(phenylamino)propanoic acid was first documented in 2022 (PMID: 35546797). Based on a literature review very few articles have been published on phenyl-Alanine (PMID: 35231974).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0278319 ((2s)-2-(phenylamino)propanoic acid)


  Mrv1652309092205172D          

 12 12  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  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
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
Download

3D MOL for NP0278319 ((2s)-2-(phenylamino)propanoic acid)

     RDKit          3D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.5723    0.5572    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6066   -0.5195    0.1008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6514   -0.1296   -0.9128 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.0493   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370   -0.4020    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798   -0.2949    0.9567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4781    0.1726    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    0.5315   -1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6318    0.4272   -1.5008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -0.5565   -0.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538   -0.2685   -1.6463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0141   -0.9060    0.3671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5381    0.1289    2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107    1.2265    1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4815    1.1942    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -1.4848    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9546    0.0899   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5258   -0.7807    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -0.5810    1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443    0.2645    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    0.9024   -1.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2870    0.7257   -2.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6672   -0.2479    0.7831 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  2 10  1  0
 10 12  1  0
 10 11  2  0
  9  4  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  1
  3 17  1  0
  5 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 12 23  1  0
M  END
Download

3D SDF for NP0278319 ((2s)-2-(phenylamino)propanoic acid)


  Mrv1652309092205172D          

 12 12  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  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
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0278319

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](NC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
XWKAVQKJQBISOL-ZETCQYMHSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.192

> <EXACT_MASS>
165.078978598

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.228480481720183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(phenylamino)propanoic acid

> <JCHEM_LOGP>
0.536002082819421

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.75760262544472

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.739342614369328

> <JCHEM_PKA_STRONGEST_BASIC>
5.526199527689754

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
46.83030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(phenylamino)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0278319 ((2s)-2-(phenylamino)propanoic acid)

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PDB for NP0278319 ((2s)-2-(phenylamino)propanoic acid)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   6.930   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    2   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0278319 ((2s)-2-(phenylamino)propanoic acid)
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SMILES for NP0278319 ((2s)-2-(phenylamino)propanoic acid)
C[C@H](NC1=CC=CC=C1)C(O)=O
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INCHI for NP0278319 ((2s)-2-(phenylamino)propanoic acid)
InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC9H11NO2
Average Mass165.1920 Da
Monoisotopic Mass165.07898 Da
IUPAC Name(2S)-2-(phenylamino)propanoic acid
Traditional Name(2S)-2-(phenylamino)propanoic acid
CAS Registry NumberNot Available
SMILES
C[C@H](NC1=CC=CC=C1)C(O)=O
InChI Identifier
InChI=1S/C9H11NO2/c1-7(9(11)12)10-8-5-3-2-4-6-8/h2-7,10H,1H3,(H,11,12)/t7-/m0/s1
InChI KeyXWKAVQKJQBISOL-ZETCQYMHSA-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
Achillea millefoliumLOTUS Database
Aesculus californicaLOTUS Database
Allium sativumLOTUS Database
Artemia salinaLOTUS Database
Asterias forbesiLOTUS Database
Brassica napusLOTUS Database
Cajanus cajanLOTUS Database
Cannabis sativaLOTUS Database
Capsicum annuumLOTUS Database
Claviceps purpureaLOTUS Database
Cucurbita foetidissimaLOTUS Database
Daucus carotaLOTUS Database
Erythroxylum cocaLOTUS Database
Flammulina velutipesLOTUS Database
Glycine maxLOTUS Database
Hedera helixLOTUS Database
Indigofera hendecaphyllaLOTUS Database
Musa acuminataLOTUS Database
Nasturtium officinaleLOTUS Database
Nicotiana tabacumLOTUS Database
Opuntia ficus-indicaLOTUS Database
Panax ginsengLOTUS Database
Passiflora incarnataLOTUS Database
Pentaclethra macrophyllaLOTUS Database
Picea marianaLOTUS Database
Pinus ponderosaLOTUS Database
Pisum sativumLOTUS Database
Prunus domesticaLOTUS Database
Psophocarpus tetragonolobusLOTUS Database
Rhynchospora colorataLOTUS Database
Ripariosida hermaphroditaLOTUS Database
Taraxacum formosanumLOTUS Database
Telekia speciosaLOTUS Database
Valeriana officinalisLOTUS Database
Verpa bohemicaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alanine and derivatives. Alanine and derivatives are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassCarboxylic acids and derivatives  
Sub ClassAmino acids, peptides, and analogues  
Direct ParentAlanine and derivatives  
Alternative Parents
Substituents
  • Alanine or derivatives
    • 

  • Alpha-amino acid
    • 

  • L-alpha-amino acid
    • 

  • Aniline or substituted anilines
    • 

  • Phenylalkylamine
    • 

  • Secondary aliphatic/aromatic amine
    • 

  • Monocyclic benzene moiety
    • 

  • Benzenoid
    • 

  • Amino acid
    • 

  • Secondary amine
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Organic nitrogen compound
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Carbonyl group
    • 

  • Organic oxygen compound
    • 

  • Amine
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP0.54ChemAxon
pKa (Strongest Acidic)2.74ChemAxon
pKa (Strongest Basic)5.53ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.33 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.83 m³·mol⁻¹ChemAxon
Polarizability17.23 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 ID714570  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound817923  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Liu Q, Wang J, Huang X, Wu H, Zong S, Cheng X, Hao H: Spatiotemporal control of l-phenyl-alanine crystallization in microemulsion: the role of water in mediating molecular self-assembly. IUCrJ. 2022 Apr 27;9(Pt 3):370-377. doi: 10.1107/S2052252522003001. eCollection  2022 May 1. [PubMed:35546797  ] 
  2. Li H, Yang X, Wu X, Li Z, Hong C, Liu Y, Zhu L, Yang K: [Design, simulation and application of multichannel microfluidic chip for cell migration]. Sheng Wu Yi Xue Gong Cheng Xue Za Zhi. 2022 Feb 25;39(1):128-138. doi:  10.7507/1001-5515.202105002. [PubMed:35231974  ] 
  3. LOTUS database [Link]