Mrv0541 02241209362D
19 18 0 0 0 0 999 V2000
-4.2870 -0.4126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5719 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5719 0.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 -0.4126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7152 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 -0.0013 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0012 1.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7152 0.8251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4304 1.2378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8581 -1.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8581 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1429 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4276 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7124 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7124 0.8251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8595 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 -0.0013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2870 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 2 0 0 0 0
2 12 1 0 0 0 0
4 5 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
7 17 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
M END
> <DATABASE_ID>
FDB017940
> <DATABASE_NAME>
foodb
> <SMILES>
C\C=C\SCC(NC(=O)CCC(N)C(O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O5S/c1-2-5-19-6-8(11(17)18)13-9(14)4-3-7(12)10(15)16/h2,5,7-8H,3-4,6,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/b5-2+
> <INCHI_KEY>
MUFSTXJBHAEIBT-GORDUTHDSA-N
> <FORMULA>
C11H18N2O5S
> <MOLECULAR_WEIGHT>
290.336
> <EXACT_MASS>
290.093642386
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_AVERAGE_POLARIZABILITY>
29.056595805768566
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-4-({1-carboxy-2-[(1E)-prop-1-en-1-ylsulfanyl]ethyl}carbamoyl)butanoic acid
> <ALOGPS_LOGP>
-2.57
> <JCHEM_LOGP>
-2.862172410217929
> <ALOGPS_LOGS>
-2.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
3.9040966104175463
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8035291606470478
> <JCHEM_PKA_STRONGEST_BASIC>
9.312054062482627
> <JCHEM_POLAR_SURFACE_AREA>
129.72
> <JCHEM_REFRACTIVITY>
70.5691
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
9.02e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-({1-carboxy-2-[(1E)-prop-1-en-1-ylsulfanyl]ethyl}carbamoyl)butanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB017940
> <GENERIC_NAME>
N-gamma-Glutamyl-S-cis-(1-propenyl)cysteine
$$$$