Chemical ID: 6681100

Cc1ccccc1CC(C(=O)O)NC(=O)OC(C)(C)C
Chemical ID:
6681100
Name [?]:
3-(o-tolyl)-2-tert-butoxycarbonylamino-propanoic acid
SMILES [?]:
Cc1ccccc1CC(C(=O)O)NC(=O)OC(C)(C)C
InChi [?]:
InChI=1/C15H21NO4/c1-10-7-5-6-8-11(10)9-12(13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,18,19,20,4,5,3,6,8,2,7,9,10,14,17,13,11,12,15,16/E:(2,3,4)(17,18)/rA:20cCCCCCCCCCCOONCOOCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s9;s13;d14;s14;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H21NO4
All Atoms:20
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:9.27624
Area:480.335
Solvation:-2.73213
Coulombic:-61.5588
Bond Count [?]
All:20
Single:15
Double:5
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:279.332
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:2.97
LogP (Chemaxon):2.91

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Descriptor Annotations

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