Chemical ID: 6680199

CC(C)(C)OC(=O)NC(Cc1ccc(cc1)C(=O)c2ccccc2)C(=O)O
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

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