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Chemical ID: 4683329
Chemical ID:
4683329
Name [?]:
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-tert-butoxyphenyl)-propanoic acid
SMILES [?]:
CC(C)(C)Oc1ccc(cc1)CC(C(=O)O)NC(=O)OCC2c3ccccc3-c4c2cccc4
InChi [?]:
InChI=1/C28H29NO5/c1-28(2,3)34-19-14-12-18(13-15-19)16-25(26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,3,4,26,33,25,32,27,34,24,31,8,10,7,11,12,21,9,6,28,29,23,30,22,13,14,18,2,17,15,16,19,20,5/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(20,21)(22,23)(30,31)/rA:34cCCCCOCCCCCCCCCOONCOOCCCCCCCCCCCCCC/rB:s1;s2;s2;s2;s5;s6;d7;s8;d9;d6s10;s9;s12;s13;d14;s14;s13;s17;d18;s18;s20;s21;s22;s23;d24;s25;d26;d23s27;s28;s22s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H29NO5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2269 |
Area: | 709.657 |
Solvation: | -4.51453 |
Coulombic: | -71.3774 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 459.534 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.72 |
LogP (Chemaxon): | 5.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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