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Chemical ID: 6716060
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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