NP-MRD: Showing NP-Card for 2-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methylbutanimidic acid (NP0325889)

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Record Information

Version

2.0

Created at

2022-09-12 06:59:54 UTC

Updated at

2022-09-12 06:59:54 UTC

NP-MRD ID

NP0325889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methylbutanimidic acid

Description

2-({[(9H-fluoren-9-yl)methoxy](hydroxy)methylidene}amino)-N-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methylbutanimidic acid belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another. 2-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methylbutanimidic acid is found in Ixora coccinea. 2-({[(9H-fluoren-9-yl)methoxy](hydroxy)methylidene}amino)-N-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methylbutanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171520302D          

 37 40  0  0  0  0            999 V2000
    6.1340    2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5487    5.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505    4.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5579    4.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    4.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616    5.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1533004171520302D          

 37 40  0  0  0  0            999 V2000
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 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 22 34  1  0  0  0  0
 29 34  1  0  0  0  0
 16 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0325889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H32N2O5/c1-19(2)27(28(33)31-26(29(34)36-3)17-20-11-5-4-6-12-20)32-30(35)37-18-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16,19,25-27H,17-18H2,1-3H3,(H,31,33)(H,32,35)

> <INCHI_KEY>
MOTXJERIRYLGLC-UHFFFAOYSA-N

> <FORMULA>
C30H32N2O5

> <MOLECULAR_WEIGHT>
500.595

> <EXACT_MASS>
500.231122138

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
54.0888797385507

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-methylbutanamido]-3-phenylpropanoate

> <ALOGPS_LOGP>
4.50

> <JCHEM_LOGP>
5.1985137393333325

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.864225757823387

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.194354316233577

> <JCHEM_PKA_STRONGEST_BASIC>
-4.418578923868779

> <JCHEM_POLAR_SURFACE_AREA>
93.73

> <JCHEM_REFRACTIVITY>
140.25820000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanamido)-3-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

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  C   UNK     0      11.450   4.691   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.820   6.185   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.710   7.253   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.231   6.826   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.080   8.748   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.970   9.816   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.491   9.389   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.121   7.894   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.641   7.467   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.532   8.535   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.902  10.030   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.381  10.457   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      12.560   9.175   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      13.669   8.107   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.300   6.613   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.149   8.535   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      16.259   7.467   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      17.738   7.894   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.108   9.389   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      18.848   6.826   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.328   7.253   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.437   6.185   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.953   6.456   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.767   7.763   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.306   7.712   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.032   6.354   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      25.218   5.046   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.679   5.097   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.611   3.987   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.721   2.451   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.446   1.588   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.061   2.261   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.950   3.797   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      21.226   4.660   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.519  10.030   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.999  10.457   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.409  11.097   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   13                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
CONECT   13    5   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   35                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   34                                                  
CONECT   23   22   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   22   29                                                  
CONECT   35   16   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Value	Source
2-({[(9H-fluoren-9-yl)methoxy](hydroxy)methylidene}amino)-N-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methylbutanimidate	Generator

Chemical Formula

C₃₀H₃₂N₂O₅

Average Mass

500.5950 Da

Monoisotopic Mass

500.23112 Da

IUPAC Name

methyl 2-[2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-methylbutanamido]-3-phenylpropanoate

Traditional Name

methyl 2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylbutanamido)-3-phenylpropanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(CC1=CC=CC=C1)NC(=O)C(NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12)C(C)C

InChI Identifier

InChI=1S/C30H32N2O5/c1-19(2)27(28(33)31-26(29(34)36-3)17-20-11-5-4-6-12-20)32-30(35)37-18-25-23-15-9-7-13-21(23)22-14-8-10-16-24(22)25/h4-16,19,25-27H,17-18H2,1-3H3,(H,31,33)(H,32,35)

InChI Key

MOTXJERIRYLGLC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ixora coccinea	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peptides. Peptides are compounds containing an amide derived from two or more amino carboxylic acid molecules (the same or different) by formation of a covalent bond from the carbonyl carbon of one to the nitrogen atom of another.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Peptides

Alternative Parents

Substituents

Alpha peptide
Phenylalanine or derivatives
Alpha-amino acid ester
Fluorene
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Amphetamine or derivatives
Fatty acid ester
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Methyl ester
Carboxylic acid ester
Carboximidic acid
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	4.5	ALOGPS
logP	5.2	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.73 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	140.26 m³·mol⁻¹	ChemAxon
Polarizability	54.09 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

73196205

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methylbutanimidic acid (NP0325889)

MOL for NP0325889 (2-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methylbutanimidic acid)

3D MOL for NP0325889 (2-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methylbutanimidic acid)

3D SDF for NP0325889 (2-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methylbutanimidic acid)

3D-SDF for NP0325889 (2-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methylbutanimidic acid)

PDB for NP0325889 (2-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methylbutanimidic acid)

3D PDB for NP0325889 (2-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methylbutanimidic acid)

SMILES for NP0325889 (2-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methylbutanimidic acid)

INCHI for NP0325889 (2-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methylbutanimidic acid)

Structure for NP0325889 (2-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methylbutanimidic acid)

3D Structure for NP0325889 (2-{[(9h-fluoren-9-ylmethoxy)(hydroxy)methylidene]amino}-n-(1-methoxy-1-oxo-3-phenylpropan-2-yl)-3-methylbutanimidic acid)