Chemical ID: 6692464

CC(C)(C)OC(=O)NC(Cc1ccc(c(c1)O)O)C(=O)O
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

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Descriptor Annotations

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