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Chemical ID: 5789104
Chemical ID:
5789104
Name [?]:
2-(9H-fluoren-9-ylmethoxycarbonyl-methyl-amino)-4-methyl-pentanoic acid
SMILES [?]:
CC(C)CC(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c3c1cccc3
InChi [?]:
InChI=1/C22H25NO4/c1-14(2)12-20(21(24)25)23(3)22(26)27-13-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,14,19-20H,12-13H2,1-3H3,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,10,19,26,18,25,20,27,17,24,4,14,2,21,22,16,23,15,5,6,11,9,7,8,12,13/E:(1,2)(4,5)(6,7)(8,9)(10,11)(15,16)(17,18)(24,25)/rA:27cCCCCCCOONCCOOCCCCCCCCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s5;s9;s9;d11;s11;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25NO4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0083 |
Area: | 588.476 |
Solvation: | -2.70358 |
Coulombic: | -60.1826 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 367.438 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.64 |
LogP (Chemaxon): | 4.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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