Mrv0541 08141218152D
17 16 0 0 0 0 999 V2000
5.7750 4.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 4.2868 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3000 2.8579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 3.5724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 5.0013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 3.5724 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 2.8579 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5375 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3000 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3625 3.5724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 2.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3 2 1 0 0 0 0
4 1 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 1 0 0 0 0
8 5 1 0 0 0 0
4 9 1 6 0 0 0
5 10 1 1 0 0 0
10 7 2 0 0 0 0
11 6 2 0 0 0 0
12 6 1 0 0 0 0
7 13 1 4 0 0 0
14 8 2 0 0 0 0
15 8 1 0 0 0 0
4 16 1 6 0 0 0
5 17 1 1 0 0 0
M CHG 1 12 -1
M END
> <DATABASE_ID>
M2MDB001650
> <DATABASE_NAME>
M2MDB
> <SMILES>
[H][C@@](C)(N)C(O)=N[C@@]([H])(CCC([O-])=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C8H14N2O5/c1-4(9)7(13)10-5(8(14)15)2-3-6(11)12/h4-5H,2-3,9H2,1H3,(H,10,13)(H,11,12)(H,14,15)/p-1/t4-,5-/m0/s1
> <INCHI_KEY>
VYZAGTDAHUIRQA-WHFBIAKZSA-M
> <FORMULA>
C8H13N2O5
> <MOLECULAR_WEIGHT>
217.1992
> <EXACT_MASS>
217.082446536
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_AVERAGE_POLARIZABILITY>
20.26782647312568
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(4S)-4-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-carboxybutanoate
> <ALOGPS_LOGP>
-3.07
> <JCHEM_LOGP>
-3.1533435203467364
> <ALOGPS_LOGS>
-1.30
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.338746263260091
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5830483506904582
> <JCHEM_PKA_STRONGEST_BASIC>
9.569983232954911
> <JCHEM_POLAR_SURFACE_AREA>
136.04
> <JCHEM_REFRACTIVITY>
59.9439
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.17e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-{[(2S)-2-amino-1-hydroxypropylidene]amino}-4-carboxybutanoate
> <JCHEM_VEBER_RULE>
0
> <MET_ID>
ECMDB21242
> <GENERIC_NAME>
L-Alanine-L-glutamate
$$$$