NP-MRD: Showing NP-Card for pseudobulbiferamide E (NP0331781)

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Record Information

Version

1.0

Created at

2023-08-25 00:03:40 UTC

Updated at

2024-04-19 09:51:33 UTC

NP-MRD ID

NP0331781

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pseudobulbiferamide E

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 08252300032D          

 21 21  0  0  1  0            999 V2000
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  2  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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   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
    2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 13 21  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0331781

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/NC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16N2O5/c1-2-10(12(17)18)15-14(21)16-11(13(19)20)8-9-6-4-3-5-7-9/h2-7,11H,8H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)/b10-2-/t11-/m0/s1

> <INCHI_KEY>
FMINMMXPDBDQPE-HKTIAHBFSA-N

> <FORMULA>
C14H16N2O5

> <MOLECULAR_WEIGHT>
292.291

> <EXACT_MASS>
292.105921623

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.988712520109633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)but-2-enoic acid

> <JCHEM_LOGP>
1.1757947483333326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.147579133200029

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4565531792869977

> <JCHEM_PKA_STRONGEST_BASIC>
-8.038824647821398

> <JCHEM_POLAR_SURFACE_AREA>
115.72999999999999

> <JCHEM_REFRACTIVITY>
74.8045

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)but-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-AUG-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-AUG-23         0                                  
HETATM    1  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       6.668  -2.310   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    4   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20                                                       
CONECT   20   19                                                            
CONECT   21   13                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   42    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₁₆N₂O₅

Average Mass

292.2910 Da

Monoisotopic Mass

292.10592 Da

IUPAC Name

(2Z)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)but-2-enoic acid

Traditional Name

(2Z)-2-({[(1S)-1-carboxy-2-phenylethyl]carbamoyl}amino)but-2-enoic acid

CAS Registry Number

Not Available

SMILES

C\C=C(/NC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O)C(O)=O

InChI Identifier

InChI=1S/C14H16N2O5/c1-2-10(12(17)18)15-14(21)16-11(13(19)20)8-9-6-4-3-5-7-9/h2-7,11H,8H2,1H3,(H,17,18)(H,19,20)(H2,15,16,21)/b10-2-/t11-/m0/s1

InChI Key

FMINMMXPDBDQPE-HKTIAHBFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 176 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
ROESY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
1D NMR	[¹³C, ] NMR Spectrum (2D, 176 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum
1D NMR	[¹H, ] NMR Spectrum (2D, 700 MHz, C2D6OS, experimental)	wzhong49@gatech.edu	Not Available	Not Available	2023-08-25	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	1.18	ChemAxon
pKa (Strongest Acidic)	3.46	ChemAxon
pKa (Strongest Basic)	-8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.73 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	74.8 m³·mol⁻¹	ChemAxon
Polarizability	27.99 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

Not Available

References

General References

Not Available

Showing NP-Card for pseudobulbiferamide E (NP0331781)

MOL for NP0331781 (pseudobulbiferamide E)

3D MOL for NP0331781 (pseudobulbiferamide E)

3D SDF for NP0331781 (pseudobulbiferamide E)

3D-SDF for NP0331781 (pseudobulbiferamide E)

PDB for NP0331781 (pseudobulbiferamide E)

3D PDB for NP0331781 (pseudobulbiferamide E)

SMILES for NP0331781 (pseudobulbiferamide E)

INCHI for NP0331781 (pseudobulbiferamide E)

Structure for NP0331781 (pseudobulbiferamide E)

3D Structure for NP0331781 (pseudobulbiferamide E)