Chemical ID: 7348367

CC(C(C(=O)O)NC(=O)C(Cc1ccccc1)n2c(=O)c3ccccc3[nH]c2=O)O
Chemical ID:
7348367
Name [?]:
2-[2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenyl-propanoyl]amino-3-hydroxy-butanoic acid
SMILES [?]:
CC(C(C(=O)O)NC(=O)C(Cc1ccccc1)n2c(=O)c3ccccc3[nH]c2=O)O
InChi [?]:
InChI=1/C21H21N3O6/c1-12(25)17(20(28)29)23-18(26)16(11-13-7-3-2-4-8-13)24-19(27)14-9-5-6-10-15(14)22-21(24)30/h2-10,12,16-17,25H,11H2,1H3,(H,22,30)(H,23,26)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,23,24,13,17,22,25,11,2,12,21,26,10,3,8,19,4,28,27,7,18,30,9,20,5,6,29/E:(3,4)(7,8)(28,29)/rA:30cCCCCOONCOCCCCCCCCNCOCCCCCCNCOO/rB:s1;s2;s3;d4;s4;s3;s7;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s10;s18;d19;s19;s21;d22;s23;d24;d21s25;s26;s18s27;d28;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21N3O6
All Atoms:51
Heavy Atoms:30
Chiral Atoms:3
ZAP Information [?]
Total:8.73666
Area:592.017
Solvation:-6.06376
Coulombic:-104.728
Bond Count [?]
All:32
Single:22
Double:10
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:411.408
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:1.0
LogP (Chemaxon):2.24

Name Annotations

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

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

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

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

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

Chemical MixSourceExternal IDDescriptorValue