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Chemical ID: 3966217
Chemical ID:
3966217
Name [?]:
2-[2-amino-3-(4-hydroxyphenyl)-propanoyl]amino-5-guanidino-pentanoic acid
SMILES [?]:
c1cc(ccc1CC(C(=O)NC(CCCNC(=N)N)C(=O)O)N)O
InChi [?]:
InChI=1/C15H23N5O4/c16-11(8-9-3-5-10(21)6-4-9)13(22)20-12(14(23)24)2-1-7-19-15(17)18/h3-6,11-12,21H,1-2,7-8,16H2,(H,20,22)(H,23,24)(H4,17,18,19)
InChi Info:
AuxInfo=1/1/N:14,13,1,5,2,4,15,7,6,3,8,12,9,20,17,23,18,19,16,11,24,10,21,22/E:(3,4)(5,6)(17,18)(23,24)/rA:24cCCCCCCCCCONCCCCNCNNCOONO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;w17;s17;s12;d20;s20;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H23N5O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.30042 |
Area: | 586.74 |
Solvation: | -5.36808 |
Coulombic: | -114.958 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 337.374 |
H-Bond Donors: | 9 |
H-Bond Acceptors: | 9 |
XLogP: | -0.02 |
LogP (Chemaxon): | -3.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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