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Chemical ID: 6681100
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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