NP-MRD: Showing NP-Card for methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methylimidazol-4-yl)propanoate (NP0220609)

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Record Information

Version

1.0

Created at

2022-09-05 21:58:29 UTC

Updated at

2022-09-05 21:58:29 UTC

NP-MRD ID

NP0220609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methylimidazol-4-yl)propanoate

Description

CHEMBL1780250 belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methylimidazol-4-yl)propanoate is found in Geotrichum candidum. Based on a literature review very few articles have been published on CHEMBL1780250.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052223582D          

 18 18  0  0  0  0            999 V2000
   -1.7258   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0114   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -1.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -0.3861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -1.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -0.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    1.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7898    1.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.3091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -2.4486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -1.6236    0.0000 C   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  2  0  0  0  0
  6  7  1  4  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(O)=NC(CC1=CN(C)C=N1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N3O4/c1-4-18-11(16)13-9(10(15)17-3)5-8-6-14(2)7-12-8/h6-7,9H,4-5H2,1-3H3,(H,13,16)

> <INCHI_KEY>
YWUXMLPRMREDKJ-UHFFFAOYSA-N

> <FORMULA>
C11H17N3O4

> <MOLECULAR_WEIGHT>
255.274

> <EXACT_MASS>
255.121906039

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
26.285936061995404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methyl-1H-imidazol-4-yl)propanoate

> <JCHEM_LOGP>
-0.345116855526377

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8442569316997455

> <JCHEM_PKA_STRONGEST_BASIC>
6.391642831584251

> <JCHEM_POLAR_SURFACE_AREA>
85.94000000000001

> <JCHEM_REFRACTIVITY>
63.7657

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methylimidazol-4-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.222  -3.031   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.888  -2.261   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.554  -3.031   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       0.780  -2.261   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.780  -0.721   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       2.113  -3.031   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.447  -2.261   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.447  -0.721   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.781   0.049   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.942   1.581   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       6.448   1.901   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       7.074   3.308   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.218   0.567   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.187  -0.577   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.781  -3.031   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.781  -4.571   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       6.114  -2.261   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.448  -3.031   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    9                                                       
CONECT   15    7   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁H₁₇N₃O₄

Average Mass

255.2740 Da

Monoisotopic Mass

255.12191 Da

IUPAC Name

methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methyl-1H-imidazol-4-yl)propanoate

Traditional Name

methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methylimidazol-4-yl)propanoate

CAS Registry Number

Not Available

SMILES

CCOC(O)=NC(CC1=CN(C)C=N1)C(=O)OC

InChI Identifier

InChI=1S/C11H17N3O4/c1-4-18-11(16)13-9(10(15)17-3)5-8-6-14(2)7-12-8/h6-7,9H,4-5H2,1-3H3,(H,13,16)

InChI Key

YWUXMLPRMREDKJ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Geotrichum candidum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Histidine and derivatives

Alternative Parents

Substituents

Histidine or derivatives
Alpha-amino acid ester
Imidazolyl carboxylic acid derivative
Fatty acid ester
Fatty acyl
N-substituted imidazole
Azole
Heteroaromatic compound
Imidazole
Methyl ester
Carbamic acid ester
Carboxylic acid ester
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	-0.35	ChemAxon
pKa (Strongest Acidic)	1.84	ChemAxon
pKa (Strongest Basic)	6.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	85.94 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	63.77 m³·mol⁻¹	ChemAxon
Polarizability	26.29 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

26337220

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54585577

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methylimidazol-4-yl)propanoate (NP0220609)

MOL for NP0220609 (methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methylimidazol-4-yl)propanoate)

3D MOL for NP0220609 (methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methylimidazol-4-yl)propanoate)

3D SDF for NP0220609 (methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methylimidazol-4-yl)propanoate)

3D-SDF for NP0220609 (methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methylimidazol-4-yl)propanoate)

PDB for NP0220609 (methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methylimidazol-4-yl)propanoate)

3D PDB for NP0220609 (methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methylimidazol-4-yl)propanoate)

SMILES for NP0220609 (methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methylimidazol-4-yl)propanoate)

INCHI for NP0220609 (methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methylimidazol-4-yl)propanoate)

Structure for NP0220609 (methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methylimidazol-4-yl)propanoate)

3D Structure for NP0220609 (methyl 2-{[ethoxy(hydroxy)methylidene]amino}-3-(1-methylimidazol-4-yl)propanoate)