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Chemical ID: 3980121

CC(C)(C)N1C(=O)C2C(NC(C2C1=O)(CO)C(=O)O)c3cccc4c3cccc4

Chemical ID:

3980121

Name [?]:

4-(hydroxymethyl)-2-(1-naphthyl)-6,8-dioxo-7-tert-butyl-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid

SMILES [?]:

CC(C)(C)N1C(=O)C2C(NC(C2C1=O)(CO)C(=O)O)c3cccc4c3cccc4

InChi [?]:

InChI=1/C22H24N2O5/c1-21(2,3)24-18(26)15-16(19(24)27)22(11-25,20(28)29)23-17(15)14-10-6-8-12-7-4-5-9-13(12)14/h4-10,15-17,23,25H,11H2,1-3H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,3,4,28,27,22,29,23,26,21,15,24,25,20,8,12,9,6,13,17,2,11,10,5,16,7,14,18,19/E:(1,2,3)(28,29)/rA:29cCCCCNCOCCNCCCOCOCOOCCCCCCCCCC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s11;d17;s17;s9;s20;d21;s22;d23;d20s24;s25;d26;s27;s24d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄N₂O₅
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	4

ZAP Information [?]

Total:	7.77261
Area:	528.385
Solvation:	-5.43703
Coulombic:	-76.2154

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	396.436
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	1.16
LogP (Chemaxon):	-1.0

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