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Chemical ID: 5100513

Chemical ID:

5100513

Name [?]:

3-amino-3-(4-ethoxy-3,5-dimethyl-phenyl)-propanoic acid

SMILES [?]:

CCOc1c(cc(cc1C)C(CC(=O)O)N)C

InChi [?]:

InChI=1/C13H19NO3/c1-4-17-13-8(2)5-10(6-9(13)3)11(14)7-12(15)16/h5-6,11H,4,7,14H2,1-3H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,10,17,2,8,6,12,9,5,7,11,13,4,16,14,15,3/E:(2,3)(5,6)(8,9)(15,16)/rA:17cCCOCCCCCCCCCCOONC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s7;s11;s12;d13;s13;s11;s5;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉NO₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	7.5225
Area:	436.558
Solvation:	-3.39144
Coulombic:	-45.3633

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:	1.58
LogP (Chemaxon):	-0.31

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value