NP-MRD: Showing NP-Card for methyl 2-(carbamoylformamido)-4-methylpentanoate (NP0178881)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-03 16:58:01 UTC

Updated at

2022-09-03 16:58:01 UTC

NP-MRD ID

NP0178881

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 2-(carbamoylformamido)-4-methylpentanoate

Description

Methyl 2-(carbamoylformamido)-4-methylpentanoate 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. methyl 2-(carbamoylformamido)-4-methylpentanoate is found in Pleurotus ostreatus. Based on a literature review very few articles have been published on methyl 2-(carbamoylformamido)-4-methylpentanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.0139    2.1108    3.2760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    1.7010    1.9797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    0.8164    1.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0828    0.3120    2.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1256    0.4557    0.3913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3268    0.1870   -0.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0770   -0.1799   -1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -1.4355   -2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3974   -0.3859   -2.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -0.4639    0.3807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3010   -0.1026    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    1.0697   -0.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3790   -1.0814    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -0.7665   -0.2549 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0759   -2.2806    0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1809    2.6426    3.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919    1.2573    3.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894    2.8871    3.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2884    1.4463    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    1.1497   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0427   -0.5363    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5794    0.6612   -2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.3002   -2.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6358   -1.9475   -2.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -2.1572   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7698    0.5849   -2.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353   -1.0276   -3.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -0.8736   -1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886   -1.4639    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3435   -0.4417    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1386   -0.8374   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  6
  6 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 14 30  1  0
 14 31  1  0
M  END


  Mrv1652309032218582D          

 15 14  0  0  0  0            999 V2000
    1.2375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 O   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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0178881

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C(CC(C)C)NC(=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O4/c1-5(2)4-6(9(14)15-3)11-8(13)7(10)12/h5-6H,4H2,1-3H3,(H2,10,12)(H,11,13)

> <INCHI_KEY>
YOAIPUXWHBBNOK-UHFFFAOYSA-N

> <FORMULA>
C9H16N2O4

> <MOLECULAR_WEIGHT>
216.237

> <EXACT_MASS>
216.111007003

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.81611137791298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(carbamoylformamido)-4-methylpentanoate

> <JCHEM_LOGP>
-0.2072089680000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.034105494850124

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.730328595003108

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9336425635723056

> <JCHEM_POLAR_SURFACE_AREA>
98.49000000000001

> <JCHEM_REFRACTIVITY>
52.00090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-(carbamoylformamido)-4-methylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       2.310  -4.001   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.080  -2.667   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.620  -2.667   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.390  -4.001   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       6.930  -1.334   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       7.700   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.930   1.334   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.240   0.000   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      10.010   1.334   0.000  0.00  0.00           N+0
HETATM   15  O   UNK     0      10.010  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    5   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

View in JSmol

Synonyms

Value	Source
Methyl 2-(carbamoylformamido)-4-methylpentanoic acid	Generator

Chemical Formula

C₉H₁₆N₂O₄

Average Mass

216.2370 Da

Monoisotopic Mass

216.11101 Da

IUPAC Name

methyl 2-(carbamoylformamido)-4-methylpentanoate

Traditional Name

methyl 2-(carbamoylformamido)-4-methylpentanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(CC(C)C)NC(=O)C(N)=O

InChI Identifier

InChI=1S/C9H16N2O4/c1-5(2)4-6(9(14)15-3)11-8(13)7(10)12/h5-6H,4H2,1-3H3,(H2,10,12)(H,11,13)

InChI Key

YOAIPUXWHBBNOK-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
Pleurotus ostreatus	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
Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid ester
Alpha-amino acid amide
Alpha-amino acid or derivatives
Fatty acid ester
Fatty acyl
Methyl ester
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxylic acid ester
Carboxamide group
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	-0.21	ChemAxon
pKa (Strongest Acidic)	11.73	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	98.49 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	52 m³·mol⁻¹	ChemAxon
Polarizability	21.82 Å³	ChemAxon
Number of Rings	0	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

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

162928002

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-(carbamoylformamido)-4-methylpentanoate (NP0178881)

MOL for NP0178881 (methyl 2-(carbamoylformamido)-4-methylpentanoate)

3D MOL for NP0178881 (methyl 2-(carbamoylformamido)-4-methylpentanoate)

3D SDF for NP0178881 (methyl 2-(carbamoylformamido)-4-methylpentanoate)

3D-SDF for NP0178881 (methyl 2-(carbamoylformamido)-4-methylpentanoate)

PDB for NP0178881 (methyl 2-(carbamoylformamido)-4-methylpentanoate)

3D PDB for NP0178881 (methyl 2-(carbamoylformamido)-4-methylpentanoate)

SMILES for NP0178881 (methyl 2-(carbamoylformamido)-4-methylpentanoate)

INCHI for NP0178881 (methyl 2-(carbamoylformamido)-4-methylpentanoate)

Structure for NP0178881 (methyl 2-(carbamoylformamido)-4-methylpentanoate)

3D Structure for NP0178881 (methyl 2-(carbamoylformamido)-4-methylpentanoate)