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Chemical ID: 7086819

CSCCC(C(CC(=O)O)O)NC(=O)OCC1c2ccccc2-c3c1cccc3

Chemical ID:

7086819

Name [?]:

4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-6-methylsulfanyl-hexanoic acid

SMILES [?]:

CSCCC(C(CC(=O)O)O)NC(=O)OCC1c2ccccc2-c3c1cccc3

InChi [?]:

InChI=1/C22H25NO5S/c1-29-11-10-19(20(24)12-21(25)26)23-22(27)28-13-18-16-8-4-2-6-14(16)15-7-3-5-9-17(15)18/h2-9,18-20,24H,10-13H2,1H3,(H,23,27)(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,21,28,20,27,22,29,19,26,4,3,7,16,23,24,18,25,17,5,6,8,13,12,11,9,10,14,15,2/E:(2,3)(4,5)(6,7)(8,9)(14,15)(16,17)(25,26)/rA:29cCSCCCCCCOOONCOOCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s6;s5;s12;d13;s13;s15;s16;s17;s18;d19;s20;d21;d18s22;s23;s17s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅NO₅S
All Atoms:	54
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	11.4765
Area:	660.358
Solvation:	-5.03248
Coulombic:	-78.6008

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	415.504
H-Bond Donors:	3
H-Bond Acceptors:	6
XLogP:	3.46
LogP (Chemaxon):	3.41

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value