1.0
2020-04-06 12:24:36 UTC
2020-04-06 23:43:23 UTC
FDB112124
Valylasparagine
C9H17N3O4
231.252
231.121906039
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-carbamoylpropanoic acid
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-carbamoylpropanoic acid
CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O
InChI=1S/C9H17N3O4/c1-4(2)7(11)8(14)12-5(9(15)16)3-6(10)13/h4-5,7H,3,11H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1
WITCOKQIPFWQQD-FSPLSTOPSA-N
logp
-2.94
logs
-1.37
solubility
9.77e+00 g/l
logp
-3.9
pka_strongest_acidic
3.64
pka_strongest_basic
8.51
iupac
(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-carbamoylpropanoic acid
average_mass
231.252
mono_mass
231.121906039
smiles
CC(C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(O)=O
formula
C9H17N3O4
inchi
InChI=1S/C9H17N3O4/c1-4(2)7(11)8(14)12-5(9(15)16)3-6(10)13/h4-5,7H,3,11H2,1-2H3,(H2,10,13)(H,12,14)(H,15,16)/t5-,7-/m0/s1
inchikey
WITCOKQIPFWQQD-FSPLSTOPSA-N
polar_surface_area
135.51
refractivity
54.65
polarizability
22.68
rotatable_bond_count
6
acceptor_count
5
donor_count
4
physiological_charge
0
formal_charge
0
Specdb::MsMs
2391787
Specdb::MsMs
2391788
Specdb::MsMs
2391789
Specdb::MsMs
2570789
Specdb::MsMs
2570790
Specdb::MsMs
2570791
Specdb::CMs
148033
Specdb::NmrOneD
108038
Specdb::NmrOneD
108039
Specdb::NmrOneD
108040
Specdb::NmrOneD
108041
Specdb::NmrOneD
108042
Specdb::NmrOneD
108043
Specdb::NmrOneD
108044
Specdb::NmrOneD
108045
Specdb::NmrOneD
108046
Specdb::NmrOneD
108047
Specdb::NmrOneD
108048
Specdb::NmrOneD
108049
Specdb::NmrOneD
108050
Specdb::NmrOneD
108051
Specdb::NmrOneD
108052
Specdb::NmrOneD
108053
Specdb::NmrOneD
108054
Specdb::NmrOneD
108055
Specdb::NmrOneD
108056
Specdb::NmrOneD
108057
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823