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Showing structure for CDB005159 ((S)-beta-Aminoisobutyric acid)
Mrv1652306302021032D 7 6 0 0 0 0 999 V2000 10000.314510000.4055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10001.0302 9999.9940 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9999.6008 9999.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10000.313010001.2305 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10001.743910000.4078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10002.4591 9999.9966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10001.0317 9999.1690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 6 0 0 0 1 3 1 0 0 0 0 5 6 1 0 0 0 0 M END > <DATABASE_ID> CDB005159 > <DATABASE_NAME> CDB > <SMILES> C[C@@H](CN)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1 > <INCHI_KEY> QCHPKSFMDHPSNR-VKHMYHEASA-N > <FORMULA> C4H9NO2 > <MOLECULAR_WEIGHT> 103.1198 > <EXACT_MASS> 103.063328537 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 16 > <JCHEM_AVERAGE_POLARIZABILITY> 10.421304909285794 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 2 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> (2S)-3-amino-2-methylpropanoic acid > <ALOGPS_LOGP> -2.97 > <JCHEM_LOGP> -2.6306785728873137 > <ALOGPS_LOGS> 0.55 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 0 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.17495406481514 > <JCHEM_PKA_STRONGEST_BASIC> 10.324199994995906 > <JCHEM_POLAR_SURFACE_AREA> 63.31999999999999 > <JCHEM_REFRACTIVITY> 25.2773 > <JCHEM_ROTATABLE_BOND_COUNT> 2 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 3.67e+02 g/l > <JCHEM_TRADITIONAL_IUPAC> L-β-aminoisobutyric acid > <JCHEM_VEBER_RULE> 0 $$$$
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Structure for CDB005159 ((S)-beta-Aminoisobutyric acid)