Chem Ethoxy Phenyl Propyl Alanine Pacific

Compound 130
  CheckMol                        TMF02:r0:m0
MF=C14H21NO3 MW=251.32
 18 18  0  1  1               999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002   -0.4772   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    0.2916   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -1.9751   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3860   -1.2063   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386   -1.2063   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0737   -3.4729   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.9486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3712    0.4905   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.5642   -1.9486   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841   -1.1797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    1.0870   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.5774    1.0870   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -2.8897   -1.1797   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    2.6113   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -1.5907    2.6113   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
   -4.2153   -1.9220   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    3.3802   -0.0000 C   0 00  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12 02  0  1  0  0
  9 13 01  0  1  0  0
 10 14  1  0  0  0  0
 12 15 01  0  1  0  0
 13 16 02  0  1  0  0
 14 17  1  0  0  0  0
 15 18 02  0  1  0  0
 16 18 01  0  1  0  0
M  END

Ethoxy Phenyl Propyl Alanine

₹ 0.00 0.00

Chemical Name - Ethoxy Phenyl Propyl Alanine
Mol Weight - 251.325
Smiles - CCCN([C@@](C)(C(O)=O)OCC)c1ccccc1

Property Name	Property Value
Mol Name	Ethoxy Phenyl Propyl Alanine
Molweight	251.325
Monoisotopic Mass	251.152144
Clogp	2.6144
Clogs	-2.486
H Acceptors	4
H Donors	1
Total Surface Area	206.13
Relative Psa	0.19255
Polar Surface Area	49.77
Druglikeness	-2.806
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	high
Shape Index	0.5
Molecular Flexibility	0.62206
Molecular Complexity	0.72768
Fragments	1
Non H Atoms	18
Non Ch Atoms	4
Electronegative Atoms	4
Stereo Centers	1
Rotatable Bonds	7
Rings Closures	1
Small Rings	1
Aromatic Rings	1
Aromatic Atoms	6
Sp3 Atoms	9
Symmetric Atoms	2
Acidic Oxygens	1
Smiles	CCCN([C@@](C)(C(O)=O)OCC)c1ccccc1
InChIKey	InChI=1S/C14H21NO3/c1-4-11-15(12-9-7-6-8-10-12)14(3,13(16)17)18-5-2/h6-10H,4-5,11H2,1-3H3,(H,16,17)/t14-/m1/s1
InChI	FSDYMTSRZCSSIL-CQSZACIVSA-N

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Ethoxy Phenyl Propyl Alanine