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Chemical ID: 4668686
Chemical ID:
4668686
Name [?]:
2-benzyloxycarbonylamino-3-methyl-butanoic acid
SMILES [?]:
CC(C)C(C(=O)O)NC(=O)OCc1ccccc1
InChi [?]:
InChI=1/C13H17NO4/c1-9(2)11(12(15)16)14-13(17)18-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,14,17)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,3,16,15,17,14,18,12,2,13,4,5,9,8,6,7,10,11/E:(1,2)(4,5)(6,7)(15,16)/rA:18cCCCCCOONCOOCCCCCCC/rB:s1;s2;s2;s4;d5;s5;s4;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H17NO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.62826 |
Area: | 456.721 |
Solvation: | -2.78976 |
Coulombic: | -62.3565 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 251.278 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.15 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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