NP-MRD: Showing NP-Card for Threoninyl-Tryptophan (NP0339528)

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Record Information

Version

2.0

Created at

2024-09-11 22:17:07 UTC

Updated at

2024-09-11 22:17:08 UTC

NP-MRD ID

NP0339528

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Threoninyl-Tryptophan

Description

Threoninyl-Tryptophan belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Threoninyl-Tryptophan was first documented in 2022 (PMID: 35040057). Based on a literature review very few articles have been published on Threoninyl-Tryptophan.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272300492D          

 22 23  0  0  0  0            999 V2000
   -2.3020   -2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470   -2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4752    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -2.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990   -1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5371   -0.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    0.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2203    1.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  2  0  0  0  0
 10  9  1  0  0  0  0
 11  5  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  7  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  4  0  0  0
 18 14  2  0  0  0  0
 19  8  1  0  0  0  0
 20 14  1  0  0  0  0
 21 15  2  0  0  0  0
 22 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339528

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(O)C(N)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C15H19N3O4/c1-8(19)13(16)14(20)18-12(15(21)22)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22)

> <INCHI_KEY>
KAFKKRJQHOECGW-UHFFFAOYNA-N

> <FORMULA>
C15H19N3O4

> <MOLECULAR_WEIGHT>
305.334

> <EXACT_MASS>
305.137556104

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.286041764643038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-amino-1,3-dihydroxybutylidene)amino]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_LOGP>
-1.6347333266357253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.310318849129884

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.138824314148033

> <JCHEM_PKA_STRONGEST_BASIC>
9.07800559587137

> <JCHEM_POLAR_SURFACE_AREA>
131.92999999999998

> <JCHEM_REFRACTIVITY>
79.9844

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-amino-1,3-dihydroxybutylidene)amino]-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      -4.297  -5.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.821  -3.757   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.315  -3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.839  -1.973   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.887   0.956   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      -1.284  -4.582   0.000  0.00  0.00           N+0
HETATM   17  N   UNK     0       2.126   4.089   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0      -0.332  -1.653   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0      -4.851  -2.613   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -2.869  -0.828   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -2.393   0.636   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -0.411   2.421   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   11                                                       
CONECT    6    9   12                                                       
CONECT    7    9   17                                                       
CONECT    8    1   13   19                                                  
CONECT    9    6    7   10                                                  
CONECT   10    4    9   11                                                  
CONECT   11    5   10   17                                                  
CONECT   12    6   15   18                                                  
CONECT   13    8   14   16                                                  
CONECT   14   13   18   20                                                  
CONECT   15   12   21   22                                                  
CONECT   16   13                                                            
CONECT   17    7   11                                                       
CONECT   18   12   14                                                       
CONECT   19    8                                                            
CONECT   20   14                                                            
CONECT   21   15                                                            
CONECT   22   15                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   46    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₉N₃O₄

Average Mass

305.3340 Da

Monoisotopic Mass

305.13756 Da

IUPAC Name

2-[(2-amino-1,3-dihydroxybutylidene)amino]-3-(1H-indol-3-yl)propanoic acid

Traditional Name

2-[(2-amino-1,3-dihydroxybutylidene)amino]-3-(1H-indol-3-yl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC(O)C(N)C(O)=NC(CC1=CNC2=CC=CC=C12)C(O)=O

InChI Identifier

InChI=1/C15H19N3O4/c1-8(19)13(16)14(20)18-12(15(21)22)6-9-7-17-11-5-3-2-4-10(9)11/h2-5,7-8,12-13,17,19H,6,16H2,1H3,(H,18,20)(H,21,22)

InChI Key

KAFKKRJQHOECGW-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Indolyl carboxylic acid derivative
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Fatty amide
N-acyl-amine
Substituted pyrrole
Benzenoid
Fatty acyl
Pyrrole
Heteroaromatic compound
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Carboxamide group
Amino acid
Organoheterocyclic compound
Azacycle
Carboxylic acid
Monocarboxylic acid or derivatives
Primary amine
Primary aliphatic amine
Organic oxide
Organopnictogen compound
Alcohol
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Amine
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.6	ChemAxon
pKa (Strongest Acidic)	3.14	ChemAxon
pKa (Strongest Basic)	9.08	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	131.93 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	79.98 m³·mol⁻¹	ChemAxon
Polarizability	31.29 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Qin S, Xu Y, Nie Z, Liu H, Gao W, Li C, Zhao P: Metabolomic and antioxidant enzyme activity changes in response to cadmium stress under boron application of wheat (Triticum aestivum). Environ Sci Pollut Res Int. 2022 May;29(23):34701-34713. doi: 10.1007/s11356-021-17123-z. Epub 2022 Jan 18. [PubMed:35040057 ]

Showing NP-Card for Threoninyl-Tryptophan (NP0339528)

MOL for NP0339528 (Threoninyl-Tryptophan)

3D MOL for NP0339528 (Threoninyl-Tryptophan)

3D SDF for NP0339528 (Threoninyl-Tryptophan)

3D-SDF for NP0339528 (Threoninyl-Tryptophan)

PDB for NP0339528 (Threoninyl-Tryptophan)

3D PDB for NP0339528 (Threoninyl-Tryptophan)

SMILES for NP0339528 (Threoninyl-Tryptophan)

INCHI for NP0339528 (Threoninyl-Tryptophan)

Structure for NP0339528 (Threoninyl-Tryptophan)

3D Structure for NP0339528 (Threoninyl-Tryptophan)