Input interpretation
L-phenylalaninol
Chemical names and formulas
formula | C_6H_5CH_2CH(NH_2)CH_2OH Hill formula | C_9H_13NO name | L-phenylalaninol IUPAC name | (2S)-2-amino-3-phenylpropan-1-ol alternate names | (2S)-2-amino-3-phenyl-propan-1-ol | (2S)-2-amino-3-phenylpropan-1-ol | phenylalaninol | S-phenylalaninol mass fractions | C (carbon) 71.5% | H (hydrogen) 8.67% | N (nitrogen) 9.26% | O (oxygen) 10.6%
Lewis structure
Draw the Lewis structure of L-phenylalaninol. Start by drawing the overall structure of the molecule, ignoring potential double and triple bonds: Count the total valence electrons of the carbon (n_C, val = 4), hydrogen (n_H, val = 1), nitrogen (n_N, val = 5), and oxygen (n_O, val = 6) atoms: 9 n_C, val + 13 n_H, val + n_N, val + n_O, val = 60 Calculate the number of electrons needed to completely fill the valence shells for carbon (n_C, full = 8), hydrogen (n_H, full = 2), nitrogen (n_N, full = 8), and oxygen (n_O, full = 8): 9 n_C, full + 13 n_H, full + n_N, full + n_O, full = 114 Subtracting these two numbers shows that 114 - 60 = 54 bonding electrons are needed. Each bond has two electrons, so in addition to the 24 bonds already present in the diagram add 3 bonds. To minimize formal charge carbon wants 4 bonds. Identify the atoms that want additional bonds and the number of electrons remaining on each atom: Fill in the 3 bonds by pairing electrons between adjacent highlighted atoms. Note that the six atom ring is aromatic, so that the single and double bonds may be rearranged: Answer: | |
3D structure
3D structure
Basic properties
molar mass | 151.21 g/mol phase | solid (at STP) melting point | 93 °C boiling point | 278 °C solubility in water | insoluble
Units
Hydrophobicity and permeability properties
predicted LogP hydrophobicity | 0.61 predicted LogS | -1.17
Basic drug properties
approval status | experimental | small molecule
Chemical identifiers
CAS number | 3182-95-4 Beilstein number | 2208238 PubChem CID number | 447213 PubChem SID number | 24851436 SMILES identifier | C1=CC=C(C=C1)CC(CO)N InChI identifier | InChI=1/C9H13NO/c10-9(7-11)6-8-4-2-1-3-5-8/h1-5, 9, 11H, 6-7, 10H2/t9-/m0/s1 InChI key | STVVMTBJNDTZBF-VIFPVBQEBZ RTECS number | UA6900000 MDL number | MFCD00004732
Toxicity properties
RTECS classes | drug