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Chemical ID: 5134522
Chemical ID:
5134522
Name [?]:
2-amino-3-[diphenyl-(p-tolyl)methyl]sulfanyl-propanoic acid
SMILES [?]:
Cc1ccc(cc1)C(c2ccccc2)(c3ccccc3)SCC(C(=O)O)N
InChi [?]:
InChI=1/C23H23NO2S/c1-17-12-14-20(15-13-17)23(18-8-4-2-5-9-18,19-10-6-3-7-11-19)27-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,12,18,11,13,17,19,10,14,16,20,3,7,4,6,22,2,9,15,5,23,24,8,27,25,26,21/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)(25,26)/rA:27cCCCCCCCCCCCCCCCCCCCCSCCCOON/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s8;s15;d16;s17;d18;d15s19;s8;s21;s22;s23;d24;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23NO2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.8028 |
Area: | 576.995 |
Solvation: | -2.62209 |
Coulombic: | -46.202 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 377.5 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.32 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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