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Chemical ID: 4554164
Chemical ID:
4554164
Name [?]:
(4-methyl-2-oxo-chromen-7-yl) 3-tert-butoxycarbonylaminopropanoate
SMILES [?]:
Cc1cc(=O)oc2c1ccc(c2)OC(=O)CCNC(=O)OC(C)(C)C
InChi [?]:
InChI=1/C18H21NO6/c1-11-9-16(21)24-14-10-12(5-6-13(11)14)23-15(20)7-8-19-17(22)25-18(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,23,24,25,10,9,16,17,3,12,2,11,8,7,14,4,19,22,18,15,5,20,13,6,21/E:(2,3,4)/rA:25nCCCCOOCCCCCCOCOCCNCOOCCCC/rB:s1;d2;s3;d4;s4;s6;s2s7;d8;s9;d10;d7s11;s11;s13;d14;s14;s16;s17;s18;d19;s19;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21NO6 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.489 |
Area: | 578.17 |
Solvation: | -3.96526 |
Coulombic: | -69.1546 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 347.362 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.72 |
LogP (Chemaxon): | 2.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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