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Chemical ID: 4097393
Chemical ID:
4097393
Name [?]:
methyl 3-phenyl-2-tert-butoxycarbonylamino-propanoate
SMILES [?]:
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)OC
InChi [?]:
InChI=1/C15H21NO4/c1-15(2,3)20-14(18)16-12(13(17)19-4)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,16,18)
InChi Info:
AuxInfo=1/1/N:1,3,4,20,14,13,15,12,16,10,11,9,17,6,2,8,18,7,19,5/E:(1,2,3)(6,7)(8,9)/rA:20cCCCCOCONCCCCCCCCCOOC/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s9;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H21NO4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.49476 |
Area: | 491.145 |
Solvation: | -2.78385 |
Coulombic: | -54.0375 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 279.332 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.86 |
LogP (Chemaxon): | 2.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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