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Chemical ID: 5789083
Chemical ID:
5789083
Name [?]:
2-(9H-fluoren-9-ylmethoxycarbonyl-methyl-amino)-3-methyl-butanoic acid
SMILES [?]:
CC(C)C(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c3c1cccc3
InChi [?]:
InChI=1/C21H23NO4/c1-13(2)19(20(23)24)22(3)21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,12H2,1-3H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,3,9,18,25,17,24,19,26,16,23,13,2,20,21,15,22,14,4,5,10,8,6,7,11,12/E:(1,2)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(23,24)/rA:26cCCCCCOONCCOOCCCCCCCCCCCCCC/rB:s1;s2;s2;s4;d5;s5;s4;s8;s8;d10;s10;s12;s13;s14;s15;d16;s17;d18;d15s19;s20;s14s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2858 |
Area: | 559.652 |
Solvation: | -2.70551 |
Coulombic: | -59.9685 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 353.412 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.86 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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