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Chemical ID: 5789101

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

Chemical ID:

5789101

Name [?]:

4-allyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-butanoic acid

SMILES [?]:

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

InChi [?]:

InChI=1/C22H21NO6/c1-2-11-28-20(24)12-19(21(25)26)23-22(27)29-13-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h2-10,18-19H,1,11-13H2,(H,23,27)(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,2,21,28,20,27,22,29,19,26,3,7,16,23,24,18,25,17,8,5,9,13,12,6,10,11,14,4,15/E:(3,4)(5,6)(7,8)(9,10)(14,15)(16,17)(25,26)/rA:29cCCCOCOCCCOONCOOCCCCCCCCCCCCCC/rB:d1;s2;s3;s4;d5;s5;s7;s8;d9;s9;s8;s12;d13;s13;s15;s16;s17;s18;d19;s20;d21;d18s22;s23;s17s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁NO₆
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5738
Area:	639.14
Solvation:	-4.40471
Coulombic:	-80.9392

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	395.405
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.12
LogP (Chemaxon):	3.36

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