Mrv0541 02241221192D          

 24 23  0  0  1  0            999 V2000
    8.5224   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.0329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   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
    3.5211   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -4.9204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895   -4.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  2  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
   10.6658   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -4.0954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -1.6204    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  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  6  0  0  0
  2 24  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB009104

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H33N5O4/c1-7(2)6-10(15(17,18)24)19-14(23)12(9(5)21)20-13(22)11(16)8(3)4/h7-12,21,24H,6,16-18H2,1-5H3,(H,19,23)(H,20,22)/t9-,10+,11+,12+/m1/s1

> <INCHI_KEY>
HKKMJRVJHORDJQ-RHYQMDGZSA-N

> <FORMULA>
C15H33N5O4

> <MOLECULAR_WEIGHT>
347.4536

> <EXACT_MASS>
347.253254569

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.69117971947613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-[(2S)-2-amino-3-methylbutanamido]-N-[(2S)-1,1-diamino-1-hydroxy-4-methylpentan-2-yl]-3-hydroxybutanamide

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-1.4204974109999995

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.639468515197805

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.833052511578604

> <JCHEM_PKA_STRONGEST_BASIC>
8.230769220214002

> <JCHEM_POLAR_SURFACE_AREA>
176.72

> <JCHEM_REFRACTIVITY>
90.55109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-[(2S)-2-amino-3-methylbutanamido]-N-[(2S)-1,1-diamino-1-hydroxy-4-methylpentan-2-yl]-3-hydroxybutanamide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB009104

> <GENERIC_NAME>
Carrageenan, potassium salt of

$$$$