Chemical ID: 4668686

CC(C)C(C(=O)O)NC(=O)OCc1ccccc1
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

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