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Chemical ID: 5871587
Chemical ID:
5871587
Name [?]:
3-(3-chlorophenyl)-3-tert-butoxycarbonylamino-propanoic acid
SMILES [?]:
CC(C)(C)OC(=O)NC(CC(=O)O)c1cccc(c1)Cl
InChi [?]:
InChI=1/C14H18ClNO4/c1-14(2,3)20-13(19)16-11(8-12(17)18)9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,4,16,15,17,19,10,14,18,9,11,6,2,20,8,12,13,7,5/E:(1,2,3)(17,18)/rA:20cCCCCOCONCCCOOCCCCCCCl/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;d11;s11;s9;s14;d15;s16;d17;d14s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18ClNO4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.41387 |
Area: | 500.814 |
Solvation: | -3.10648 |
Coulombic: | -60.3769 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 299.75 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.16 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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