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Chemical ID: 6487516
Chemical ID:
6487516
Name [?]:
2-amino-3-(4-tert-butoxyphenyl)-propanoic acid
SMILES [?]:
CC(C)(C)Oc1ccc(cc1)CC(C(=O)O)N
InChi [?]:
InChI=1/C13H19NO3/c1-13(2,3)17-10-6-4-9(5-7-10)8-11(14)12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,3,4,8,10,7,11,12,9,6,13,14,2,17,15,16,5/E:(1,2,3)(4,5)(6,7)(15,16)/rA:17cCCCCOCCCCCCCCCOON/rB:s1;s2;s2;s2;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s13;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.66314 |
Area: | 427.199 |
Solvation: | -3.01683 |
Coulombic: | -47.4546 |
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: | -0.16 |
LogP (Chemaxon): | -0.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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