NP-MRD: Showing NP-Card for L-(N5-Phosphono)methionine-S-sulfoximinyl-L-alanyl-L-alanine (NP0062002)

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Record Information

Version

2.0

Created at

2022-04-28 06:41:25 UTC

Updated at

2022-04-28 06:41:25 UTC

NP-MRD ID

NP0062002

Secondary Accession Numbers

None

Natural Product Identification

Common Name

L-(N5-Phosphono)methionine-S-sulfoximinyl-L-alanyl-L-alanine

Description

(2R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-4-[(R)-methyl(oxo)(phosphonoimino)-λ⁶-sulfanyl]butylidene]amino}-1-hydroxypropylidene]amino}propanoic 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. L-(N5-Phosphono)methionine-S-sulfoximinyl-L-alanyl-L-alanine is found in Streptomyces sp. X-13152. Based on a literature review very few articles have been published on (2R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-4-[(R)-methyl(oxo)(phosphonoimino)-λ⁶-sulfanyl]butylidene]amino}-1-hydroxypropylidene]amino}propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 47  0  0  0  0  0  0  0  0999 V2000
    2.6375    2.0012   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    0.5263   -1.0588 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0617    0.2934   -0.3561 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0832   -0.2889   -0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0851   -0.6382   -2.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161   -0.4889   -0.1403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3123   -1.0959   -1.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7417    0.8470    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    0.8438    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4396    0.2799    0.5640 S   0  0  1  0  0  6  0  0  0  0  0  0
   -4.9136    1.2400   -0.8712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388   -1.1694    0.3056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5716    0.6080    1.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8355   -0.5276    1.9495 P   0  0  2  0  0  5  0  0  0  0  0  0
   -7.3938   -1.1359    0.7010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0484    0.3125    2.8145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2259   -1.7169    2.9815 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034   -0.1630   -0.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1826   -0.8339    0.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -0.0871   -0.8798 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8156   -0.7694   -0.2047 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8317    0.2410    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4924   -1.7158   -1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633   -1.9028   -2.2947 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5587   -2.4523   -0.6130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695    2.5566   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4800    2.1003   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    2.4187   -0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996    0.1836   -2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0417    0.5820    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0479   -1.1721    0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837   -2.0850   -1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378   -0.5224   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    1.1756    1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617    1.6169   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173    0.1657    2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    1.8425    1.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0912    1.3087   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8160    0.7421   -1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2480    2.2400   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9364   -0.0189    2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9129   -2.5222    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9058    0.4651   -1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4337   -1.2982    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5881    0.4010   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703    1.1659    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2950   -0.1377    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5133   -3.4153   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
 20 18  1  0
 18 19  2  0
 18  2  1  0
  2  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
 10  9  1  1
 10 11  1  0
 10 12  2  0
 10 13  2  0
 13 14  1  0
 14 16  1  1
 14 17  1  0
 14 15  2  0
 21 23  1  0
 23 25  1  0
 23 24  2  0
 22 45  1  0
 22 46  1  0
 22 47  1  0
 21 44  1  1
 20 43  1  0
  2 29  1  6
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 30  1  0
  6 31  1  1
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 11 38  1  0
 11 39  1  0
 11 40  1  0
 16 41  1  0
 17 42  1  0
 25 48  1  0
M  END


  Mrv1652304282208412D          

 25 24  0  0  1  0            999 V2000
    3.5211   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   11.7927   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0947   -3.6829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8092   -3.2704    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.5237   -2.8579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2217   -3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3967   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9677   -3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 15 22  1  6  0  0  0
 12 23  1  6  0  0  0
  8 24  1  1  0  0  0
  4 25  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0062002

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](N)CC[S@@](C)(=O)=NP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N4O8PS/c1-6(9(16)14-7(2)11(18)19)13-10(17)8(12)4-5-25(3,23)15-24(20,21)22/h6-8H,4-5,12H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)(H2,20,21,22)/t6-,7+,8+,25+/m0/s1

> <INCHI_KEY>
BLHBHYHQDXRTCR-PADNGOKKSA-N

> <FORMULA>
C11H23N4O8PS

> <MOLECULAR_WEIGHT>
402.36

> <EXACT_MASS>
402.097421889

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.65724721724865

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-amino-4-[(R)-methyl(oxo)(phosphonoimino)-lambda6-sulfanyl]butanamido]propanamido]propanoic acid

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-5.508768945138881

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5260966099631266

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.810596472025569

> <JCHEM_PKA_STRONGEST_BASIC>
7.70802142101541

> <JCHEM_POLAR_SURFACE_AREA>
208.48

> <JCHEM_REFRACTIVITY>
86.83430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S)-2-[(2R)-2-amino-4-[(R)-methyl(oxo)(phosphonoimino)-lambda6-sulfanyl]butanamido]propanamido]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  O   UNK     0       6.573  -5.335   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       7.906  -6.105   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       7.906  -7.645   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      10.574  -6.105   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      11.907  -5.335   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.907  -3.795   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.241  -6.105   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      14.575  -5.335   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      15.908  -6.105   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.908  -7.645   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      17.242  -5.335   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.576  -6.105   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.909  -5.335   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0      21.243  -6.105   0.000  0.00  0.00           S+0
HETATM   16  O   UNK     0      22.013  -4.771   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      22.577  -6.875   0.000  0.00  0.00           N+0
HETATM   18  P   UNK     0      23.910  -6.105   0.000  0.00  0.00           P+0
HETATM   19  O   UNK     0      25.244  -5.335   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      24.680  -7.438   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      23.140  -4.771   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      20.473  -7.438   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      17.242  -3.795   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      13.241  -7.645   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.240  -3.795   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   25                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   23                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17   22                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   20   21                                             
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   18                                                            
CONECT   22   15                                                            
CONECT   23   12                                                            
CONECT   24    8                                                            
CONECT   25    4                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

View in JSmol

Synonyms

Value	Source
(2R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-4-[(R)-methyl(oxo)(phosphonoimino)--sulfanyl]butylidene]amino}-1-hydroxypropylidene]amino}propanoate	Generator
(2R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-4-[(R)-methyl(oxo)(phosphonoimino)--sulphanyl]butylidene]amino}-1-hydroxypropylidene]amino}propanoate	Generator
(2R)-2-{[(2S)-2-{[(2R)-2-amino-1-hydroxy-4-[(R)-methyl(oxo)(phosphonoimino)--sulphanyl]butylidene]amino}-1-hydroxypropylidene]amino}propanoic acid	Generator

Chemical Formula

C₁₁H₂₃N₄O₈PS

Average Mass

402.3600 Da

Monoisotopic Mass

402.09742 Da

IUPAC Name

(2R)-2-[(2S)-2-[(2R)-2-amino-4-[(R)-methyl(oxo)(phosphonoimino)-lambda6-sulfanyl]butanamido]propanamido]propanoic acid

Traditional Name

(2R)-2-[(2S)-2-[(2R)-2-amino-4-[(R)-methyl(oxo)(phosphonoimino)-lambda6-sulfanyl]butanamido]propanamido]propanoic acid

CAS Registry Number

Not Available

SMILES

C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](N)CC[S@@](C)(=O)=NP(O)(O)=O)C(O)=O

InChI Identifier

InChI=1S/C11H23N4O8PS/c1-6(9(16)14-7(2)11(18)19)13-10(17)8(12)4-5-25(3,23)15-24(20,21)22/h6-8H,4-5,12H2,1-3H3,(H,13,17)(H,14,16)(H,18,19)(H2,20,21,22)/t6-,7+,8+,25+/m0/s1

InChI Key

BLHBHYHQDXRTCR-PADNGOKKSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Streptomyces sp. X-13152	Bacteria	KNApSAcK

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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Alanine or derivatives
Alpha-amino acid or derivatives
Organic phosphoric acid derivative
Carbo-azosulfone
Amino acid
Amino acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
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	-2	ALOGPS
logP	-5.5	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	7.71	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.48 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	86.83 m³·mol⁻¹	ChemAxon
Polarizability	36.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

162874257

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for L-(N5-Phosphono)methionine-S-sulfoximinyl-L-alanyl-L-alanine (NP0062002)

MOL for NP0062002 (L-(N5-Phosphono)methionine-S-sulfoximinyl-L-alanyl-L-alanine)

3D MOL for NP0062002 (L-(N5-Phosphono)methionine-S-sulfoximinyl-L-alanyl-L-alanine)

3D SDF for NP0062002 (L-(N5-Phosphono)methionine-S-sulfoximinyl-L-alanyl-L-alanine)

3D-SDF for NP0062002 (L-(N5-Phosphono)methionine-S-sulfoximinyl-L-alanyl-L-alanine)

PDB for NP0062002 (L-(N5-Phosphono)methionine-S-sulfoximinyl-L-alanyl-L-alanine)

3D PDB for NP0062002 (L-(N5-Phosphono)methionine-S-sulfoximinyl-L-alanyl-L-alanine)

SMILES for NP0062002 (L-(N5-Phosphono)methionine-S-sulfoximinyl-L-alanyl-L-alanine)

INCHI for NP0062002 (L-(N5-Phosphono)methionine-S-sulfoximinyl-L-alanyl-L-alanine)

Structure for NP0062002 (L-(N5-Phosphono)methionine-S-sulfoximinyl-L-alanyl-L-alanine)

3D Structure for NP0062002 (L-(N5-Phosphono)methionine-S-sulfoximinyl-L-alanyl-L-alanine)