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Chemical ID: 5789098

CC(C)(C)OC(=O)NCCCC(C(=O)O)NC(=O)OCC1c2ccccc2-c3c1cccc3

Chemical ID:

5789098

Name [?]:

2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-tert-butoxycarbonylamino-pentanoic acid

SMILES [?]:

CC(C)(C)OC(=O)NCCCC(C(=O)O)NC(=O)OCC1c2ccccc2-c3c1cccc3

InChi [?]:

InChI=1/C25H30N2O6/c1-25(2,3)33-23(30)26-14-8-13-21(22(28)29)27-24(31)32-15-20-18-11-6-4-9-16(18)17-10-5-7-12-19(17)20/h4-7,9-12,20-21H,8,13-15H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,3,4,25,32,24,31,10,26,33,23,30,11,9,20,27,28,22,29,21,12,13,6,17,2,8,16,14,15,7,18,19,5/E:(1,2,3)(4,5)(6,7)(9,10)(11,12)(16,17)(18,19)(28,29)/rA:33cCCCCOCONCCCCCOONCOOCCCCCCCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;s12;d13;s13;s12;s16;d17;s17;s19;s20;s21;s22;d23;s24;d25;d22s26;s27;s21s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₀N₂O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.8821
Area:	732.308
Solvation:	-4.42565
Coulombic:	-96.4464

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	454.516
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	4.33
LogP (Chemaxon):	3.86

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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