Mrv0541 02241218082D
22 22 0 0 0 0 999 V2000
-4.0134 -1.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9629 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5880 -0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7625 -0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3124 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7625 -1.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5880 -1.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4874 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0373 -0.4498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6373 -0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6373 0.8247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6373 -0.8252 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0873 -0.1501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8377 -0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0873 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8377 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5880 0.5997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5880 -0.2248 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0134 0.5997 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 1.0498 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 1.8752 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4627 -0.0002 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
2 7 2 0 0 0 0
3 4 2 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 22 2 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
M END
> <DATABASE_ID>
FDB000717
> <DATABASE_NAME>
foodb
> <SMILES>
NC(CCC(=O)NC(CC1=CC=C(O)C=C1)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O6/c15-10(13(19)20)5-6-12(18)16-11(14(21)22)7-8-1-3-9(17)4-2-8/h1-4,10-11,17H,5-7,15H2,(H,16,18)(H,19,20)(H,21,22)
> <INCHI_KEY>
VVLXCWVSSLFQDS-UHFFFAOYSA-N
> <FORMULA>
C14H18N2O6
> <MOLECULAR_WEIGHT>
310.3025
> <EXACT_MASS>
310.116486318
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
30.630639308265337
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-4-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid
> <ALOGPS_LOGP>
-2.30
> <JCHEM_LOGP>
-2.4734184292504366
> <ALOGPS_LOGS>
-2.50
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.7091909105077354
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.806175365607095
> <JCHEM_PKA_STRONGEST_BASIC>
9.09673961531437
> <JCHEM_POLAR_SURFACE_AREA>
149.95
> <JCHEM_REFRACTIVITY>
75.18499999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.87e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-{[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000717
> <GENERIC_NAME>
N-gamma-L-Glutamyl-L-tyrosine
$$$$