Chemical ID: 4557449

CC(C)CC(C(=O)O)NC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c3ccccc3
Chemical ID:
4557449
Name [?]:
2-(2-benzamido-3-benzo[1,3]dioxol-5-yl-prop-2-enoyl)amino-4-methyl-pentanoic acid
SMILES [?]:
CC(C)CC(C(=O)O)NC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c3ccccc3
InChi [?]:
InChI=1/C23H24N2O6/c1-14(2)10-18(23(28)29)25-22(27)17(24-21(26)16-6-4-3-5-7-16)11-15-8-9-19-20(12-15)31-13-30-19/h3-9,11-12,14,18H,10,13H2,1-2H3,(H,24,26)(H,25,27)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,3,29,28,30,27,31,15,16,4,13,19,21,2,14,26,12,5,17,18,24,10,6,23,9,25,11,7,8,22,20/E:(1,2)(4,5)(6,7)(28,29)/rA:31cCCCCCCOONCOCCCCCCCCOCONCOCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s5;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17s21;s12;s23;d24;s24;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H24N2O6
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:10.3072
Area:647.431
Solvation:-5.87854
Coulombic:-87.981
Bond Count [?]
All:33
Single:23
Double:10
Rotors:10
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:424.447
H-Bond Donors:3
H-Bond Acceptors:8
XLogP:4.09
LogP (Chemaxon):3.01

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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