NP-MRD: Showing NP-Card for bis(({[(3s)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid) (NP0306271)

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Record Information

Version

2.0

Created at

2022-09-10 22:38:31 UTC

Updated at

2022-09-10 22:38:31 UTC

NP-MRD ID

NP0306271

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bis(({[(3s)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid)

Description

Bis(2-({[(3S)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid) belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom. bis(({[(3s)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid) is found in Streptomyces goshikiensis. Based on a literature review very few articles have been published on bis(2-({[(3S)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112200382D          

 32 30  0  0  1  0            999 V2000
   -1.9201    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    0.4898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    2.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346    1.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -1.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -0.7477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9377    0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -0.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103    0.4898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    2.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813    1.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103   -1.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537   -0.7477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2537    0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9682   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6826   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3971   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1116   -0.7477    0.0000 N   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  2  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 18  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END

     RDKit          3D

 72 70  0  0  0  0  0  0  0  0999 V2000
    3.1761   -2.2445    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118   -1.2434    0.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983   -0.6680   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3938    0.3202   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    0.9146   -1.5886 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    0.6606   -1.8561 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -0.8772   -0.4909 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.0146   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5013    0.6291    1.1268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341    0.2976   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2693    0.0102   -0.1337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2210    0.8940    1.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849    0.4171   -1.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583    0.2299   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0999    0.9586    0.7382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967    0.6419    1.0807 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7172   -1.5285   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690   -0.4196    0.0446 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4310    0.1101    1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    0.7901    1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    1.2594    2.0931 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2435    0.9103   -0.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    0.1390   -0.5452 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    0.2887   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3262   -0.1834    1.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2918    0.9538   -1.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3912    0.0645   -1.5221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9199   -1.0746   -2.2739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -0.3311   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    0.8219    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9968    0.4056    1.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0401   -0.4453    0.8643 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1482   -2.8010    1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963   -1.7227    2.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3484   -2.9654    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672   -0.1748    0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2242   -1.4683   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360    1.6259   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5634    0.1091    1.9779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0757   -0.2108   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166    1.4011   -1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2389   -1.0475    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127    0.4320    1.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086    1.8160    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2997   -0.1938   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2131    1.4673   -1.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0167   -0.8498   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594    0.6094   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0781    2.0598    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5060    0.6814    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9863    0.4886    0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4914   -0.2117    1.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   -2.4998   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874   -1.3736   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365   -1.5723   -1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -0.7043    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7054    0.8539    1.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    1.4899   -0.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285    0.4855    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2574    1.4128   -1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7236    1.8442   -0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    0.6642   -2.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -1.9803   -1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9088   -0.9159   -3.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -1.0811   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -0.9006    0.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756    1.4815    0.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5215    1.4406   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696   -0.0270    2.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4802    1.3545    1.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8235   -0.5948    1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8392   -1.1383    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  6  1  0
  4  5  2  0
  2  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
 18 23  1  0
 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  3 37  1  0
  6 38  1  0
  9 39  1  0
 10 40  1  0
 10 41  1  0
 11 42  1  1
 12 43  1  0
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  0
 14 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 19 56  1  0
 19 57  1  0
 22 58  1  0
 25 59  1  0
 26 60  1  0
 26 61  1  0
 27 62  1  6
 28 63  1  0
 28 64  1  0
 29 65  1  0
 29 66  1  0
 30 67  1  0
 30 68  1  0
 31 69  1  0
 31 70  1  0
 32 71  1  0
 32 72  1  0
M  END


  Mrv1652309112200382D          

 32 30  0  0  1  0            999 V2000
   -1.9201    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    0.4898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9201    2.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346    1.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912    0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4912   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2057   -1.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -0.7477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9377    0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6522   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956   -0.7477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103    0.4898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3958    2.5523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6813    1.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1103   -1.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5392   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2537   -0.7477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2537    0.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9682   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6826   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3971   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1116   -0.7477    0.0000 N   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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  2  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 18  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0306271

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CN(CC(O)=O)N=C(O)C[C@@H](N)CCCN.CN(CC(O)=O)N=C(O)C[C@@H](N)CCCN

> <INCHI_IDENTIFIER>
InChI=1S/2C9H20N4O3/c2*1-13(6-9(15)16)12-8(14)5-7(11)3-2-4-10/h2*7H,2-6,10-11H2,1H3,(H,12,14)(H,15,16)/t2*7-/m00/s1

> <INCHI_KEY>
VYBRKFOJXYJQJE-VGMFFHCQSA-N

> <FORMULA>
C18H40N8O6

> <MOLECULAR_WEIGHT>
464.568

> <EXACT_MASS>
464.30708104

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
24.3325062592336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-({[(3S)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid)

> <JCHEM_LOGP>
-6.2377049472011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
5.491007038519014

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.175279229960509

> <JCHEM_PKA_STRONGEST_BASIC>
10.70701202300537

> <JCHEM_POLAR_SURFACE_AREA>
125.17

> <JCHEM_REFRACTIVITY>
59.3547

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
bis(({[(3S)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid)

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.584   0.144   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -2.251   0.914   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -2.251   2.454   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.584   3.224   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.584   4.764   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -4.918   2.454   0.000  0.00  0.00           O+0
HETATM    7  N   UNK     0      -0.917   0.144   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.917  -1.396   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.251  -2.166   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.417  -2.166   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.750  -1.396   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.750   0.144   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.084  -2.166   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.418  -1.396   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.751  -2.166   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.085  -1.396   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0      11.939   0.144   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      13.273   0.914   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      13.273   2.454   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.939   3.224   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.939   4.764   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.605   2.454   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      14.606   0.144   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      14.606  -1.396   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      13.273  -2.166   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      15.940  -2.166   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.274  -1.396   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0      17.274   0.144   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0      18.607  -2.166   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.941  -1.396   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      21.275  -2.166   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      22.608  -1.396   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   18                                                            
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31                                                            
MASTER        0    0    0    0    0    0    0    0   32    0   60    0
END

View in JSmol

Synonyms

Value	Source
Bis(2-({[(3S)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetate)	Generator

Chemical Formula

C₁₈H₄₀N₈O₆

Average Mass

464.5680 Da

Monoisotopic Mass

464.30708 Da

IUPAC Name

bis(2-({[(3S)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid)

Traditional Name

bis(({[(3S)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid)

CAS Registry Number

Not Available

SMILES

CN(CC(O)=O)N=C(O)C[C@@H](N)CCCN.CN(CC(O)=O)N=C(O)C[C@@H](N)CCCN

InChI Identifier

InChI=1S/2C9H20N4O3/c2*1-13(6-9(15)16)12-8(14)5-7(11)3-2-4-10/h2*7H,2-6,10-11H2,1H3,(H,12,14)(H,15,16)/t2*7-/m00/s1

InChI Key

VYBRKFOJXYJQJE-VGMFFHCQSA-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
Streptomyces goshikiensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Alpha-amino acid or derivatives
Amino acid
Carboxylic acid hydrazide
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Aliphatic acyclic compound

Molecular Framework

Not Available

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	-6.2	ChemAxon
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	10.71	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.17 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	59.35 m³·mol⁻¹	ChemAxon
Polarizability	24.33 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

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

163195665

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for bis(({[(3s)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid) (NP0306271)

MOL for NP0306271 (bis(({[(3s)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid))

3D MOL for NP0306271 (bis(({[(3s)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid))

3D SDF for NP0306271 (bis(({[(3s)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid))

3D-SDF for NP0306271 (bis(({[(3s)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid))

PDB for NP0306271 (bis(({[(3s)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid))

3D PDB for NP0306271 (bis(({[(3s)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid))

SMILES for NP0306271 (bis(({[(3s)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid))

INCHI for NP0306271 (bis(({[(3s)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid))

Structure for NP0306271 (bis(({[(3s)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid))

3D Structure for NP0306271 (bis(({[(3s)-3,6-diamino-1-hydroxyhexylidene]amino}(methyl)amino)acetic acid))