Mrv1652304062013402D
24 25 0 0 0 0 999 V2000
2500.9690 2498.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2501.6844 2499.2266 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2501.6844 2500.0503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2502.3957 2500.4631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2503.1090 2500.0503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2502.3957 2501.2868 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2501.6824 2501.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2500.9690 2501.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2500.2557 2501.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2499.5444 2501.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2500.2557 2502.5216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2503.1090 2501.6978 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2502.3978 2498.8156 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2503.1111 2499.2266 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2502.3978 2497.9918 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2497.9739 2498.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2498.5871 2497.7516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2499.3719 2498.0065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2499.5435 2498.8135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2498.9303 2499.3657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2498.1455 2499.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2500.2581 2499.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2500.0866 2500.0330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2499.2661 2500.1193 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 6 0 0 0
2 13 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
6 4 1 6 0 0 0
6 7 1 0 0 0 0
6 12 1 0 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 2 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 16 1 0 0 0 0
22 23 2 0 0 0 0
19 22 1 0 0 0 0
23 24 1 0 0 0 0
20 24 1 0 0 0 0
1 22 1 0 0 0 0
M END
> <DATABASE_ID>
FDB111872
> <DATABASE_NAME>
foodb
> <SMILES>
N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1
> <INCHI_KEY>
LLEUXCDZPQOJMY-AAEUAGOBSA-N
> <FORMULA>
C16H19N3O5
> <MOLECULAR_WEIGHT>
333.344
> <EXACT_MASS>
333.132470724
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
43
> <JCHEM_AVERAGE_POLARIZABILITY>
33.596899975123904
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid
> <ALOGPS_LOGP>
-1.49
> <JCHEM_LOGP>
-2.242004030774041
> <ALOGPS_LOGS>
-2.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
4.181248937274901
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4432174759675123
> <JCHEM_PKA_STRONGEST_BASIC>
8.449804385823395
> <JCHEM_POLAR_SURFACE_AREA>
145.51
> <JCHEM_REFRACTIVITY>
84.29060000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.69e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-amino-4-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB111872
> <GENERIC_NAME>
Glutamyltryptophan
$$$$