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Chemical ID: 6679940
Chemical ID:
6679940
Name [?]:
4-benzyloxy-3-tert-butoxycarbonylamino-butanoic acid
SMILES [?]:
CC(C)(C)OC(=O)NC(CC(=O)O)COCc1ccccc1
InChi [?]:
InChI=1/C16H23NO5/c1-16(2,3)22-15(20)17-13(9-14(18)19)11-21-10-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,4,20,19,21,18,22,10,16,14,17,9,11,6,2,8,12,13,7,15,5/E:(1,2,3)(5,6)(7,8)(18,19)/rA:22cCCCCOCONCCCOOCOCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;d11;s11;s9;s14;s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H23NO5 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.27141 |
Area: | 543.595 |
Solvation: | -4.31846 |
Coulombic: | -68.3455 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 309.358 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.28 |
LogP (Chemaxon): | 2.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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