Chemical ID: 5134522

Cc1ccc(cc1)C(c2ccccc2)(c3ccccc3)SCC(C(=O)O)N
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

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Descriptor Annotations

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