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Chemical ID: 5236052
Chemical ID:
5236052
Name [?]:
3-acetamidosulfanyl-2-tert-butoxycarbonylamino-propanoic acid
SMILES [?]:
CC(=O)NSCC(C(=O)O)NC(=O)OC(C)(C)C
InChi [?]:
InChI=1/C10H18N2O5S/c1-6(13)12-18-5-7(8(14)15)11-9(16)17-10(2,3)4/h7H,5H2,1-4H3,(H,11,16)(H,12,13)(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,16,17,18,6,2,7,8,12,15,11,4,3,9,10,13,14,5/E:(2,3,4)(14,15)/rA:18cCCONSCCCOONCOOCCCC/rB:s1;d2;s2;s4;s5;s6;s7;d8;s8;s7;s11;d12;s12;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H18N2O5S |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.46215 |
Area: | 481.601 |
Solvation: | -4.57788 |
Coulombic: | -75.5773 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 278.326 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 0.92 |
LogP (Chemaxon): | -0.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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