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Chemical ID: 5135103
Chemical ID:
5135103
Name [?]:
2-amino-3-(tris-p-tolylmethylsulfanyl)propanoic acid
SMILES [?]:
Cc1ccc(cc1)C(c2ccc(cc2)C)(c3ccc(cc3)C)SCC(C(=O)O)N
InChi [?]:
InChI=1/C25H27NO2S/c1-17-4-10-20(11-5-17)25(29-16-23(26)24(27)28,21-12-6-18(2)7-13-21)22-14-8-19(3)9-15-22/h4-15,23H,16,26H2,1-3H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,15,22,3,7,11,13,18,20,4,6,10,14,17,21,24,2,12,19,5,9,16,25,26,8,29,27,28,23/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(17,18,19)(20,21,22)(27,28)/rA:29cCCCCCCCCCCCCCCCCCCCCCCSCCCOON/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s12;s8;s16;d17;s18;d19;d16s20;s19;s8;s23;s24;s25;d26;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27NO2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.9699 |
Area: | 623.84 |
Solvation: | -2.62606 |
Coulombic: | -45.7143 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 405.553 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 4.2 |
LogP (Chemaxon): | 4.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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