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Chemical ID: 6680199
Chemical ID:
6680199
Name [?]:
3-(4-benzoylphenyl)-2-tert-butoxycarbonylamino-propanoic acid
SMILES [?]:
CC(C)(C)OC(=O)NC(Cc1ccc(cc1)C(=O)c2ccccc2)C(=O)O
InChi [?]:
InChI=1/C21H23NO5/c1-21(2,3)27-20(26)22-17(19(24)25)13-14-9-11-16(12-10-14)18(23)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,22,26)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,4,22,21,23,20,24,12,16,13,15,10,11,19,14,9,17,25,6,2,8,18,26,27,7,5/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)(24,25)/rA:27cCCCCOCONCCCCCCCCCOCCCCCCCOO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s19;d20;s21;d22;d19s23;s9;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23NO5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2135 |
Area: | 602.155 |
Solvation: | -3.84037 |
Coulombic: | -71.6119 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 369.411 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 4.09 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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