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Chemical ID: 6640251
Chemical ID:
6640251
Name [?]:
benzyl 2-amino-3-(4-benzyloxyphenyl)-propanoate
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)CC(C(=O)OCc3ccccc3)N
InChi [?]:
InChI=1/C23H23NO3/c24-22(23(25)27-17-20-9-5-2-6-10-20)15-18-11-13-21(14-12-18)26-16-19-7-3-1-4-8-19/h1-14,22H,15-17,24H2
InChi Info:
AuxInfo=1/0/N:1,24,2,6,23,25,3,5,22,26,11,13,10,14,15,7,20,12,4,21,9,16,17,27,18,8,19/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:27cCCCCCCCOCCCCCCCCCOOCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;s15;s16;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23NO3 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7328 |
Area: | 626.234 |
Solvation: | -3.92305 |
Coulombic: | -43.2438 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 361.434 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.44 |
LogP (Chemaxon): | 4.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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