1.0
2019-10-15 20:16:11 UTC
2019-10-15 20:16:12 UTC
FDB093613
3-Methylhistidine
C7H11N3O2
169.1811
169.085126611
(2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid
3,methylhistidine
[H][C@](N)(CC1=CN=CN1C)C(O)=O
InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
JDHILDINMRGULE-LURJTMIESA-N
belongs to the class of organic compounds known as histidine and derivatives. Histidine and derivatives are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Histidine and derivatives
Organic compounds
Organic acids and derivatives
Carboxylic acids and derivatives
Amino acids, peptides, and analogues
Aromatic heteromonocyclic compounds
Amino acids
Aralkylamines
Azacyclic compounds
Carbonyl compounds
Carboxylic acids
Heteroaromatic compounds
Hydrocarbon derivatives
Imidazolyl carboxylic acids and derivatives
L-alpha-amino acids
Monoalkylamines
Monocarboxylic acids and derivatives
N-substituted imidazoles
Organic oxides
Organopnictogen compounds
Alpha-amino acid
Amine
Amino acid
Aralkylamine
Aromatic heteromonocyclic compound
Azacycle
Azole
Carbonyl group
Carboxylic acid
Heteroaromatic compound
Histidine or derivatives
Hydrocarbon derivative
Imidazole
Imidazolyl carboxylic acid derivative
L-alpha-amino acid
Monocarboxylic acid or derivatives
N-substituted imidazole
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organoheterocyclic compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary aliphatic amine
Primary amine
L-histidine derivative
non-proteinogenic L-alpha-amino acid
logp
-2.89
logs
-1.39
solubility
6.93e+00 g/l
logp
-3.4
pka_strongest_acidic
1.96
pka_strongest_basic
9.43
iupac
(2S)-2-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid
average_mass
169.1811
mono_mass
169.085126611
smiles
[H][C@](N)(CC1=CN=CN1C)C(O)=O
formula
C7H11N3O2
inchi
InChI=1S/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1
inchikey
JDHILDINMRGULE-LURJTMIESA-N
polar_surface_area
81.14
refractivity
42.96
polarizability
16.58
rotatable_bond_count
3
acceptor_count
4
donor_count
2
physiological_charge
0
formal_charge
0
Specdb::NmrTwoD
1332
Specdb::MsIr
554
Specdb::MsIr
555
Specdb::MsIr
556
Specdb::CMs
3393
Specdb::CMs
37558
Specdb::CMs
138033
Specdb::CMs
145767
Specdb::CMs
1063213
Specdb::CMs
1063215
Specdb::CMs
1063217
Specdb::NmrOneD
1234
Specdb::NmrOneD
1388
Specdb::NmrOneD
144150
Specdb::NmrOneD
144151
Specdb::NmrOneD
144152
Specdb::NmrOneD
144153
Specdb::NmrOneD
144154
Specdb::NmrOneD
144155
Specdb::NmrOneD
144156
Specdb::NmrOneD
144157
Specdb::NmrOneD
144158
Specdb::NmrOneD
144159
Specdb::NmrOneD
144160
Specdb::NmrOneD
144161
Specdb::NmrOneD
144162
Specdb::NmrOneD
144163
Specdb::NmrOneD
144164
Specdb::NmrOneD
144165
Specdb::NmrOneD
144166
Specdb::NmrOneD
144167
Specdb::NmrOneD
144168
Specdb::NmrOneD
144169
Specdb::NmrOneD
166488
Specdb::MsMs
4095
Specdb::MsMs
438675
Specdb::MsMs
439227
Specdb::MsMs
2240585
Specdb::MsMs
2241132
Specdb::MsMs
2242619
Specdb::MsMs
2243214
Specdb::MsMs
2246829
Specdb::MsMs
2247479
Specdb::MsMs
2248877
Specdb::MsMs
2249491
Specdb::MsMs
2250950
Specdb::MsMs
695
Specdb::MsMs
696
Specdb::MsMs
697
Specdb::MsMs
4089
Specdb::MsMs
4090
Specdb::MsMs
4091
Specdb::MsMs
4092
Specdb::MsMs
4093
Specdb::MsMs
4094
Specdb::MsMs
446560
Specdb::MsMs
446561
Specdb::MsMs
446562
Specdb::MsMs
446563
FOBI:030690
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