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Chemical ID: 6681233
Chemical ID:
6681233
Name [?]:
3-(4-ethoxyphenyl)-2-tert-butoxycarbonylamino-propanoic acid
SMILES [?]:
CCOc1ccc(cc1)CC(C(=O)O)NC(=O)OC(C)(C)C
InChi [?]:
InChI=1/C16H23NO5/c1-5-21-12-8-6-11(7-9-12)10-13(14(18)19)17-15(20)22-16(2,3)4/h6-9,13H,5,10H2,1-4H3,(H,17,20)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,20,21,22,2,6,8,5,9,10,7,4,11,12,16,19,15,13,14,17,3,18/E:(2,3,4)(6,7)(8,9)(18,19)/rA:22cCCOCCCCCCCCCOONCOOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s11;s15;d16;s16;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H23NO5 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.18378 |
Area: | 531.741 |
Solvation: | -4.10974 |
Coulombic: | -68.1945 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 309.358 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.87 |
LogP (Chemaxon): | 2.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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