Chemical ID: 3981593

CC(C)(C)N1C(=O)C2C(NC(C2C1=O)(CC(=O)O)C(=O)O)c3ccccc3OC
Chemical ID:
3981593
Name [?]:
4-(carboxymethyl)-2-(2-methoxyphenyl)-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)(CC(=O)O)C(=O)O)c3ccccc3OC
InChi [?]:
InChI=1/C20H24N2O7/c1-19(2,3)22-16(25)13-14(17(22)26)20(18(27)28,9-12(23)24)21-15(13)10-7-5-6-8-11(10)29-4/h5-8,13-15,21H,9H2,1-4H3,(H,23,24)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,3,4,29,24,25,23,26,15,22,27,16,8,12,9,6,13,19,2,11,10,5,17,18,7,14,20,21,28/E:(1,2,3)(23,24)(27,28)/rA:29cCCCCNCOCCNCCCOCCOOCOOCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;d16;s16;s11;d19;s19;s9;s22;d23;s24;d25;d22s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H24N2O7
All Atoms:29
Heavy Atoms:29
Chiral Atoms:4
ZAP Information [?]
Total:7.18722
Area:538.773
Solvation:-6.28211
Coulombic:-89.874
Bond Count [?]
All:31
Single:24
Double:7
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:404.414
H-Bond Donors:3
H-Bond Acceptors:9
XLogP:0.06
LogP (Chemaxon):-2.12

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Descriptor Annotations

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