Chemical ID: 6688191

CC(C)(C)OC(=O)NCCCCC(CC(=O)O)NC(=O)OCC1c2ccccc2-c3c1cccc3
Chemical ID:
6688191
Name [?]:
3-(9H-fluoren-9-ylmethoxycarbonylamino)-7-tert-butoxycarbonylamino-heptanoic acid
SMILES [?]:
CC(C)(C)OC(=O)NCCCCC(CC(=O)O)NC(=O)OCC1c2ccccc2-c3c1cccc3
InChi [?]:
InChI=1/C27H34N2O6/c1-27(2,3)35-25(32)28-15-9-8-10-18(16-24(30)31)29-26(33)34-17-23-21-13-6-4-11-19(21)20-12-5-7-14-22(20)23/h4-7,11-14,18,23H,8-10,15-17H2,1-3H3,(H,28,32)(H,29,33)(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,3,4,27,34,26,33,11,10,12,28,35,25,32,9,14,22,13,29,30,24,31,23,15,6,19,2,8,18,16,17,7,20,21,5/E:(1,2,3)(4,5)(6,7)(11,12)(13,14)(19,20)(21,22)(30,31)/rA:35cCCCCOCONCCCCCCCOONCOOCCCCCCCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;s12;s13;s14;d15;s15;s13;s18;d19;s19;s21;s22;s23;s24;d25;s26;d27;d24s28;s29;s23s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H34N2O6
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:15.622
Area:784.066
Solvation:-3.97965
Coulombic:-96.0633
Bond Count [?]
All:37
Single:28
Double:9
Rotors:15
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:482.569
H-Bond Donors:3
H-Bond Acceptors:8
XLogP:4.78
LogP (Chemaxon):4.31

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue