Chemical ID: 6716060

CC(C)C(C(=O)[O-])NC(=O)COc1ccccc1
Chemical ID:
6716060
Name [?]:
3-methyl-2-(2-phenoxyacetyl)amino-butanoate
SMILES [?]:
CC(C)C(C(=O)[O-])NC(=O)COc1ccccc1
InChi [?]:
InChI=1/C13H17NO4/c1-9(2)12(13(16)17)14-11(15)8-18-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2H3,(H,14,15)(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,16,15,17,14,18,11,2,13,9,4,5,8,10,6,7,12/E:(1,2)(4,5)(6,7)(16,17)/rA:18cCCCCCOO-NCOCOCCCCCC/rB:s1;s2;s2;s4;d5;s5;s4;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H16NO4-
All Atoms:18
Heavy Atoms:18
Chiral Atoms:1
ZAP Information [?]
Total:-35.1013
Area:450.001
Solvation:-46.3513
Coulombic:-27.6076
Bond Count [?]
All:18
Single:13
Double:5
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:250.27
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.19
LogP (Chemaxon):1.67

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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