Chemical ID: 7971079

Cc1ccc(c(c1)C(C)(C)C)OCC(=O)N[C@H](CCSC)C(=O)O
Chemical ID:
7971079
Name [?]:
4-methylsulfanyl-2-[2-(4-methyl-2-tert-butyl-phenoxy)acetyl]amino-butanoic acid
SMILES [?]:
Cc1ccc(c(c1)C(C)(C)C)OCC(=O)N[C@H](CCSC)C(=O)O
InChi [?]:
InChI=1/C18H27NO4S/c1-12-6-7-15(13(10-12)18(2,3)4)23-11-16(20)19-14(17(21)22)8-9-24-5/h6-7,10,14H,8-9,11H2,1-5H3,(H,19,20)(H,21,22)/t14-/m1/s1
InChi Info:
AuxInfo=1/1/N:1,9,10,11,21,3,4,18,19,7,13,2,6,17,5,14,22,8,16,15,23,24,12,20/E:(2,3,4)(21,22)/it:im/rA:24cCCCCCCCCCCCOCCONCCCSCCOO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s8;s8;s5;s12;s13;d14;s14;s16;s17;s18;s19;s20;s17;d22;s22;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6877,-1.2;.024,-2.0688,-1.2103;.0391,-2.7702,-.0132;.0359,-2.0821,1.1912;.0229,-.7005,1.1961;.0523,-2.8407,2.4932;.0449,-1.8512,3.6601;-1.1848,-3.7371,2.5768;1.3134,-3.704,2.5646;.0567,-4.1291,-.0207;.0549,-4.5346,-1.3909;.074,-6.0394,-1.4694;.0877,-6.6996,-.4521;.0758,-6.6516,-2.6701;.0943,-8.1145,-2.7465;.7028,-8.5479,-4.0817;2.1711,-8.1212,-4.1355;2.8925,-8.635,-5.7186;4.585,-8.0168,-5.5089;-1.3139,-8.6409,-2.6418;-2.2382,-7.8728,-2.5163;-1.5414,-9.9629,-2.6879;

Chemical Details

Atom Count
Formula:C18H27NO4S
All Atoms:51
Heavy Atoms:24
Chiral Atoms:1
ZAP Information [?]
Total:9.90011
Area:595.01
Solvation:-4.97513
Coulombic:-56.8909
Bond Count [?]
All:51
Single:46
Double:5
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:353.477
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.03
LogP (Chemaxon):3.42

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Experimental Annotations

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Descriptor Annotations

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