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Chemical ID: 5038783
Chemical ID:
5038783
Name [?]:
4-methyl-2-(3-phenyl-2-tert-butoxycarbonylamino-propanoyl)amino-pentanoic acid
SMILES [?]:
CC(C)CC(C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChi [?]:
InChI=1/C20H30N2O5/c1-13(2)11-16(18(24)25)21-17(23)15(12-14-9-7-6-8-10-14)22-19(26)27-20(3,4)5/h6-10,13,15-16H,11-12H2,1-5H3,(H,21,23)(H,22,26)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,25,26,27,17,16,18,15,19,4,13,2,14,12,5,10,6,21,24,9,20,11,7,8,22,23/E:(1,2)(3,4,5)(7,8)(9,10)(24,25)/rA:27cCCCCCCOONCOCCCCCCCCNCOOCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s5;s9;d10;s10;s12;s13;s14;d15;s16;d17;d14s18;s12;s20;d21;s21;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H30N2O5 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.9969 |
Area: | 592.354 |
Solvation: | -3.81192 |
Coulombic: | -83.4285 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 378.463 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.67 |
LogP (Chemaxon): | 3.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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