Mrv0541 02241222382D
9 8 0 0 1 0 999 V2000
1.7862 -0.2063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7862 0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 0.2062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0717 1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3572 -0.2063 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3572 -1.0313 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3572 0.2062 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3572 1.0312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4 1 1 0 0 0 0
6 4 1 0 0 0 0
8 6 1 0 0 0 0
2 8 1 0 0 0 0
3 2 1 0 0 0 0
4 5 2 0 0 0 0
6 7 1 6 0 0 0
8 9 1 1 0 0 0
M END
> <DATABASE_ID>
YMDB00853
> <DATABASE_NAME>
YMDB
> <SMILES>
CC[C@@H](C)[C@@H](N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m1/s1
> <INCHI_KEY>
AGPKZVBTJJNPAG-RFZPGFLSSA-N
> <FORMULA>
C6H13NO2
> <MOLECULAR_WEIGHT>
131.1729
> <EXACT_MASS>
131.094628665
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
14.052947160287264
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3R)-2-amino-3-methylpentanoic acid
> <ALOGPS_LOGP>
-1.73
> <JCHEM_LOGP>
-1.5084066056000942
> <ALOGPS_LOGS>
-0.06
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7913082723326537
> <JCHEM_PKA_STRONGEST_BASIC>
9.591345628135606
> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999
> <JCHEM_REFRACTIVITY>
34.093900000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.14e+02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
D-isoleucine
> <JCHEM_VEBER_RULE>
0
> <YMDB_ID>
YMDB00853
> <GENERIC_NAME>
D-Isoleucine
> <SYNONYMS>
(2R,3R)-2-amino-3-methylpentanoic acid; (2R,3R)-2-Amino-3-methylvaleric acid; (R)-2-Amino-(S)-3-methylvaleric acid; D-Isoleucine
$$$$