Chemical ID: 5100510

CCOc1cc(c(cc1C)C(CC(=O)O)N)C
Chemical ID:
5100510
Name [?]:
3-amino-3-(4-ethoxy-2,5-dimethyl-phenyl)-propanoic acid
SMILES [?]:
CCOc1cc(c(cc1C)C(CC(=O)O)N)C
InChi [?]:
InChI=1/C13H19NO3/c1-4-17-12-6-8(2)10(5-9(12)3)11(14)7-13(15)16/h5-6,11H,4,7,14H2,1-3H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,17,10,2,8,5,12,6,9,7,11,4,13,16,14,15,3/E:(15,16)/rA:17cCCOCCCCCCCCCCOONC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;s11;s12;d13;s13;s11;s6;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H19NO3
All Atoms:17
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:7.32938
Area:435.68
Solvation:-3.56261
Coulombic:-45.0072
Bond Count [?]
All:17
Single:13
Double:4
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:237.295
H-Bond Donors:3
H-Bond Acceptors:4
XLogP:1.79
LogP (Chemaxon):-0.31

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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