Mrv0541 02241201502D
21 21 0 0 0 0 999 V2000
9.9478 -8.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3603 -9.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1228 -8.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9478 -10.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7103 -9.5020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1228 -10.2164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3603 -8.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1853 -8.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5978 -7.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4228 -7.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8353 -8.0730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8353 -6.6440 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6603 -6.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0728 -7.3585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0728 -5.9296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8978 -5.9296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6603 -5.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.6603 -8.0730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0728 -8.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6603 -9.5020 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.8978 -8.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 1 2 0 0 0 0
4 2 2 0 0 0 0
5 3 1 0 0 0 0
6 4 1 0 0 0 0
6 5 2 0 0 0 0
7 1 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 2 0 0 0 0
12 10 1 0 0 0 0
14 13 1 0 0 0 0
15 13 1 0 0 0 0
16 15 2 0 0 0 0
17 15 1 0 0 0 0
18 14 1 0 0 0 0
19 18 1 0 0 0 0
20 19 1 0 0 0 0
21 19 2 0 0 0 0
12 13 1 0 0 0 0
M END
> <DATABASE_ID>
FDB028374
> <DATABASE_NAME>
foodb
> <SMILES>
NC(=O)CCC(NC(=O)CCCC1=CC=CC=C1)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O4/c16-13(18)10-9-12(15(20)21)17-14(19)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,16,18)(H,17,19)(H,20,21)
> <INCHI_KEY>
XKQKXKRCMAJADR-UHFFFAOYSA-N
> <FORMULA>
C15H20N2O4
> <MOLECULAR_WEIGHT>
292.3303
> <EXACT_MASS>
292.142307138
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
30.50610072212152
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4-carbamoyl-2-(4-phenylbutanamido)butanoic acid
> <ALOGPS_LOGP>
0.65
> <JCHEM_LOGP>
0.8035191193333332
> <ALOGPS_LOGS>
-3.55
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.347598251745865
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8746090309136254
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5642088469050045
> <JCHEM_POLAR_SURFACE_AREA>
109.49000000000001
> <JCHEM_REFRACTIVITY>
76.4776
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.15e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4-carbamoyl-2-(4-phenylbutanamido)butanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB028374
> <GENERIC_NAME>
Phenylbutyrylglutamine
$$$$