Chemical ID: 5136000

COc1ccc(cc1)C(c2ccccc2)(c3ccc(cc3)OC)SCC(C(=O)O)N
Chemical ID:
5136000
Name [?]:
2-amino-3-[bis(4-methoxyphenyl)-phenyl-methyl]sulfanyl-propanoic acid
SMILES [?]:
COc1ccc(cc1)C(c2ccccc2)(c3ccc(cc3)OC)SCC(C(=O)O)N
InChi [?]:
InChI=1/C24H25NO4S/c1-28-20-12-8-18(9-13-20)24(17-6-4-3-5-7-17,30-16-22(25)23(26)27)19-10-14-21(29-2)15-11-19/h3-15,22H,16,25H2,1-2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,23,13,12,14,11,15,5,7,17,21,4,8,18,20,25,10,6,16,3,19,26,27,9,30,28,29,2,22,24/E:(1,2)(4,5)(6,7)(8,9,10,11)(12,13,14,15)(18,19)(20,21)(26,27)(28,29)/rA:30cCOCCCCCCCCCCCCCCCCCCCOCSCCCOON/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;d10s14;s9;s16;d17;s18;d19;d16s20;s19;s22;s9;s24;s25;s26;d27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H25NO4S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:10.3353
Area:629.246
Solvation:-5.39583
Coulombic:-58.7055
Bond Count [?]
All:32
Single:22
Double:10
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:423.526
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:2.72
LogP (Chemaxon):2.09

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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