Chemical ID: 5135103

Cc1ccc(cc1)C(c2ccc(cc2)C)(c3ccc(cc3)C)SCC(C(=O)O)N
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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