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Chemical ID: 6691201

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

Chemical ID:

6691201

Name [?]:

3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-tert-butoxycarbonylamino-propanoic acid

SMILES [?]:

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

InChi [?]:

InChI=1/C23H26N2O6/c1-23(2,3)31-22(29)25-19(20(26)27)12-24-21(28)30-13-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)

InChi Info:

AuxInfo=1/1/N:1,3,4,20,27,19,26,21,28,18,25,10,15,22,23,17,24,16,9,29,12,6,2,11,8,30,31,13,7,14,5/E:(1,2,3)(4,5)(6,7)(8,9)(10,11)(14,15)(16,17)(26,27)/rA:31cCCCCOCONCCNCOOCCCCCCCCCCCCCCCOO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;d12;s12;s14;s15;s16;s17;d18;s19;d20;d17s21;s22;s16s23;d24;s25;d26;d23s27;s9;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₆N₂O₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	12.9853
Area:	676.819
Solvation:	-3.93515
Coulombic:	-96.1199

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	426.462
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	3.61
LogP (Chemaxon):	3.36

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

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

Chemical Mix	Source	External ID	Descriptor	Value