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Chemical ID: 6692464
Chemical ID:
6692464
Name [?]:
3-(3,4-dihydroxyphenyl)-2-tert-butoxycarbonylamino-propanoic acid
SMILES [?]:
CC(C)(C)OC(=O)NC(Cc1ccc(c(c1)O)O)C(=O)O
InChi [?]:
InChI=1/C14H19NO6/c1-14(2,3)21-13(20)15-9(12(18)19)6-8-4-5-10(16)11(17)7-8/h4-5,7,9,16-17H,6H2,1-3H3,(H,15,20)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,4,12,13,10,16,11,9,14,15,19,6,2,8,18,17,20,21,7,5/E:(1,2,3)(18,19)/rA:21cCCCCOCONCCCCCCCCOOCOO/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s14;s9;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19NO6 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.45465 |
Area: | 496.546 |
Solvation: | -4.959 |
Coulombic: | -92.0529 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 297.304 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | 2.15 |
LogP (Chemaxon): | 1.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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