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Chemical ID: 5788461
Chemical ID:
5788461
Name [?]:
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-guanidino-pentanoic acid
SMILES [?]:
c1ccc2c(c1)-c3ccccc3C2COC(=O)NC(CCCNC(=N)N)C(=O)O
InChi [?]:
InChI=1/C21H24N4O4/c22-20(23)24-11-5-10-18(19(26)27)25-21(28)29-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-4,6-9,17-18H,5,10-12H2,(H,25,28)(H,26,27)(H4,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,9,2,10,21,6,8,3,11,20,22,14,5,7,4,12,13,19,27,24,16,25,26,23,18,28,29,17,15/E:(1,2)(3,4)(6,7)(8,9)(13,14)(15,16)(22,23)(26,27)/rA:29cCCCCCCCCCCCCCCOCONCCCCNCNNCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;d7s11;s4s12;s13;s14;s15;d16;s16;s18;s19;s20;s21;s22;s23;w24;s24;s19;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N4O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9621 |
Area: | 654.885 |
Solvation: | -4.41006 |
Coulombic: | -101.458 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 396.44 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 8 |
XLogP: | 2.96 |
LogP (Chemaxon): | -0.68 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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