NP-MRD: Showing NP-Card for (2r,3s,4r,5r)-6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid (NP0228403)

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Record Information

Version

2.0

Created at

2022-09-06 08:02:51 UTC

Updated at

2022-09-06 08:02:51 UTC

NP-MRD ID

NP0228403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3s,4r,5r)-6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid

Description

13149-69-4 Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids. (2r,3s,4r,5r)-6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid is found in Cicer arietinum. Based on a literature review very few articles have been published on 13149-69-4.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062210022D          

 30 29  0  0  1  0            999 V2000
    3.8175   -5.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -5.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -4.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -5.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -6.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -6.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -6.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -4.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -5.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -5.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -4.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -4.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383   -4.2588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7401   -3.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -4.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9291   -5.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -3.9156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1272   -3.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -4.1444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3162   -4.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -3.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -2.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -4.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -3.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -3.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -3.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -2.7715    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END

     RDKit          3D

 70 69  0  0  0  0  0  0  0  0999 V2000
   -1.0965   -3.2029    0.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0704   -2.0602    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0330   -1.3920    2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0130   -1.2062   -0.3277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289   -1.7780   -1.5918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -2.3837   -1.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9634   -0.9147   -2.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    0.1003   -0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    0.0543    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864   -1.0798    0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    1.0813    0.2990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    1.0062    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    0.3791   -0.6218 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5584    1.2055   -1.7492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731    0.4893   -0.4775 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8018    1.7640   -0.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8549   -0.5588    0.4699 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4573   -0.2971    1.7718 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3602   -0.7572    0.4388 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5791   -1.8610    1.3048 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9099   -1.0529   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3973   -2.2098   -1.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9454   -0.1623   -1.9195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056    0.8238    0.6874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579    1.0806    0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    1.9729   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059    1.3716    1.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    1.8984    1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1911    3.0266    0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455    2.5208    2.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -3.0976    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964   -4.1180    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6545   -3.5161   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1040   -2.5372    0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928   -2.2536    2.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610   -0.9152    2.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8972   -0.7744    2.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5076   -2.6507   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1641   -1.8844   -2.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2627   -2.2306   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5694   -3.4576   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -0.4608   -2.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040   -0.2343   -3.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636   -1.6377   -3.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634    0.5850   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    2.0615    0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    0.4873    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346   -0.6471   -0.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0346    0.6972   -2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366    0.1572   -1.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1193    1.8856    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417   -1.5145    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985   -0.7405    2.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128    0.1196    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6826   -2.6850    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    0.8351   -1.8351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848    0.0658   -0.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6340    1.7580   -1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7184    3.0520   -0.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    1.8317   -1.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7611    0.5922    1.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7814    2.4012    1.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6752    1.2059    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858    1.4209    1.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9495    3.8715    0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2621    3.5091    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    2.8156    3.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835    3.5134    2.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1422    1.8515    3.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
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  8 24  1  0
 24 25  1  0
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  8  9  1  0
  9 10  2  0
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 17 18  1  0
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 19 20  1  0
 19 21  1  0
 21 23  1  0
 21 22  2  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  3 37  1  0
  5 38  1  0
  6 39  1  0
  6 40  1  0
  6 41  1  0
  7 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
 25 57  1  0
 26 58  1  0
 26 59  1  0
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 27 61  1  0
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 29 67  1  0
 30 68  1  0
 30 69  1  0
 30 70  1  0
 12 46  1  0
 12 47  1  0
 13 48  1  6
 14 49  1  0
 15 50  1  6
 16 51  1  0
 17 52  1  6
 18 53  1  0
 19 54  1  1
 20 55  1  0
 23 56  1  0
M  END


  Mrv1652309062210022D          

 30 29  0  0  1  0            999 V2000
    3.8175   -5.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231   -5.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4212   -4.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304   -5.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2323   -6.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -6.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -6.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8359   -4.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0433   -5.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -5.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4488   -4.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3438   -4.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383   -4.2588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7401   -3.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -4.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9291   -5.2885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -3.9156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1272   -3.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1180   -4.1444    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3162   -4.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5051   -3.8012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -2.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -4.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -3.9156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0249   -3.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439   -4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -3.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6378   -2.7715    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  1  0  0  0
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 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0228403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)N(C(C)C)C(N(C(C)C)C(C)C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H40N2O8/c1-10(2)21(11(3)4)18(22(12(5)6)13(7)8)20(29)30-9-14(23)15(24)16(25)17(26)19(27)28/h10-18,23-26H,9H2,1-8H3,(H,27,28)/t14-,15-,16+,17-/m1/s1

> <INCHI_KEY>
RVSTWRHIGKXTLG-WCXIOVBPSA-N

> <FORMULA>
C20H40N2O8

> <MOLECULAR_WEIGHT>
436.546

> <EXACT_MASS>
436.278466256

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
46.237998808033275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-6-({2,2-bis[bis(propan-2-yl)amino]acetyl}oxy)-2,3,4,5-tetrahydroxyhexanoic acid

> <JCHEM_LOGP>
-2.245575002474613

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.591240665165422

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6599379377258243

> <JCHEM_PKA_STRONGEST_BASIC>
6.247197451119766

> <JCHEM_POLAR_SURFACE_AREA>
151.0

> <JCHEM_REFRACTIVITY>
110.44630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R)-6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0       7.126 -10.940   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.016  -9.872   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.386  -8.377   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       4.537 -10.299   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       4.167 -11.794   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.687 -12.221   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.277 -12.862   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.427  -9.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.948  -9.658   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.578 -11.153   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.838  -8.590   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.642  -9.018   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.751  -7.950   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.382  -6.455   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -3.231  -8.377   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.601  -9.872   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.341  -7.309   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.971  -5.814   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.820  -7.736   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.190  -9.231   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.930  -6.668   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.410  -7.096   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -6.560  -5.173   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       3.797  -7.736   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       5.277  -7.309   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.646  -5.814   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.802  -7.521   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.687  -6.668   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.208  -7.096   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.057  -5.173   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    4    9   24                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    8   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₄₀N₂O₈

Average Mass

436.5460 Da

Monoisotopic Mass

436.27847 Da

IUPAC Name

(2R,3S,4R,5R)-6-({2,2-bis[bis(propan-2-yl)amino]acetyl}oxy)-2,3,4,5-tetrahydroxyhexanoic acid

Traditional Name

(2R,3S,4R,5R)-6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)N(C(C)C)C(N(C(C)C)C(C)C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O

InChI Identifier

InChI=1S/C20H40N2O8/c1-10(2)21(11(3)4)18(22(12(5)6)13(7)8)20(29)30-9-14(23)15(24)16(25)17(26)19(27)28/h10-18,23-26H,9H2,1-8H3,(H,27,28)/t14-,15-,16+,17-/m1/s1

InChI Key

RVSTWRHIGKXTLG-WCXIOVBPSA-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
Cicer arietinum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid esters

Alternative Parents

Substituents

Alpha-amino acid ester
Gluconic_acid
Medium-chain hydroxy acid
Medium-chain fatty acid
Amino fatty acid
Beta-hydroxy acid
Hydroxy fatty acid
Alpha-hydroxy acid
Dicarboxylic acid or derivatives
Hydroxy acid
Monosaccharide
Fatty acyl
Fatty acid
Carboxylic acid ester
Secondary alcohol
Carboxylic acid
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic nitrogen compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
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	-2.2	ChemAxon
pKa (Strongest Acidic)	2.66	ChemAxon
pKa (Strongest Basic)	6.25	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	151 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	110.45 m³·mol⁻¹	ChemAxon
Polarizability	46.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

75049

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

83182

PDB ID

Not Available

ChEBI ID

172677

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3s,4r,5r)-6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid (NP0228403)

MOL for NP0228403 ((2r,3s,4r,5r)-6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid)

3D MOL for NP0228403 ((2r,3s,4r,5r)-6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid)

3D SDF for NP0228403 ((2r,3s,4r,5r)-6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid)

3D-SDF for NP0228403 ((2r,3s,4r,5r)-6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid)

PDB for NP0228403 ((2r,3s,4r,5r)-6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid)

3D PDB for NP0228403 ((2r,3s,4r,5r)-6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid)

SMILES for NP0228403 ((2r,3s,4r,5r)-6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid)

INCHI for NP0228403 ((2r,3s,4r,5r)-6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid)

Structure for NP0228403 ((2r,3s,4r,5r)-6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid)

3D Structure for NP0228403 ((2r,3s,4r,5r)-6-{[2,2-bis(diisopropylamino)acetyl]oxy}-2,3,4,5-tetrahydroxyhexanoic acid)