3D structure for (2S)-2-Methyl-3-phenylpropanoic acid (DB07673)

5288102
  -OEChem-03172013383D

24 24  0     1  0  0  0  0  0999 V2000
   -1.9544    1.3383    1.3962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    1.2613   -0.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960   -0.7434    0.2498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6164   -0.9623   -0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7459   -0.4540   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8998   -1.6690    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481    0.7078    0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008    0.8521   -0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6205   -1.3015    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607    1.3221   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8803   -0.8316    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    0.4802    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760   -0.9495    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5288   -2.0360   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101   -0.5040   -1.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -1.5256   -0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6017   -2.7185    0.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6683   -1.4658    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176    1.5160   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -2.3239    0.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492    2.3433   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730   -1.4868    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2315    0.8461    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2523    2.2724    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07673

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MCIIDRLDHRQKPH-QMMMGPOBSA-N/SDF?record_type=3d

> <SMILES>
C[C@@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1

> <INCHI_KEY>
MCIIDRLDHRQKPH-QMMMGPOBSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.744198615774472e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
17.78134064583213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-methyl-3-phenylpropanoic acid

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.5985490486666665

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.758396487484836

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.5411

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deamino-methyl-phenylalanine

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

Viewer powered by 3dmol.js

Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (2S)-2-Methyl-3-phenylpropanoic acid (DB07673)

Structure for (2S)-2-Methyl-3-phenylpropanoic acid (DB07673)