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Chemical ID: 3967665
Chemical ID:
3967665
Name [?]:
3-[2-[2-[2-acetamido-3-(4-hydroxyphenyl)-propanoyl]amino-3-methyl-butanoyl]aminopropanoylamino]-4-oxo-butanoic acid
SMILES [?]:
CC(C)C(C(=O)NC(C)C(=O)NC(CC(=O)O)C=O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C
InChi [?]:
InChI=1/C23H32N4O8/c1-12(2)20(23(35)24-13(3)21(33)26-16(11-28)10-19(31)32)27-22(34)18(25-14(4)29)9-15-5-7-17(30)8-6-15/h5-8,11-13,16,18,20,30H,9-10H2,1-4H3,(H,24,35)(H,25,29)(H,26,33)(H,27,34)(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,3,9,35,26,30,27,29,24,14,18,2,8,33,25,13,28,23,15,4,10,21,5,7,32,12,20,19,34,31,16,17,11,22,6/E:(1,2)(5,6)(7,8)(31,32)/rA:35cCCCCCONCCCONCCCOOCONCOCCCCCCCCONCOC/rB:s1;s2;s2;s4;d5;s5;s7;s8;s8;d10;s10;s12;s13;s14;d15;s15;s13;d18;s4;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s28;s23;s32;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H32N4O8 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.32341 |
Area: | 750.184 |
Solvation: | -9.4312 |
Coulombic: | -128.733 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 17 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 492.522 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 12 |
XLogP: | -0.06 |
LogP (Chemaxon): | -1.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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