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Chemical ID: 5004378
Chemical ID:
5004378
Name [?]:
methyl 2-[2-amino-3-(1H-indol-3-yl)propanoyl]amino-3-methyl-butanoate
SMILES [?]:
CC(C)C(C(=O)OC)NC(=O)C(Cc1c[nH]c2c1cccc2)N
InChi [?]:
InChI=1/C17H23N3O3/c1-10(2)15(17(22)23-3)20-16(21)13(18)8-11-9-19-14-7-5-4-6-12(11)14/h4-7,9-10,13,15,19H,8,18H2,1-3H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,3,8,20,21,19,22,13,15,2,14,18,12,17,4,10,5,23,16,9,11,6,7/E:(1,2)/rA:23cCCCCCOOCNCOCCCCNCCCCCCN/rB:s1;s2;s2;s4;d5;s5;s7;s4;s9;d10;s10;s12;s13;d14;s15;s16;s14s17;d18;s19;d20;d17s21;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H23N3O3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.9297 |
Area: | 528.694 |
Solvation: | -3.28766 |
Coulombic: | -64.4562 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 317.383 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 1.53 |
LogP (Chemaxon): | 1.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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