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Chemical ID: 4559350
Chemical ID:
4559350
Name [?]:
tert-butyl 2-(2-amino-3-carbamoyl-propanoyl)amino-3-phenyl-propanoate
SMILES [?]:
CC(C)(C)OC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)N)N
InChi [?]:
InChI=1/C17H25N3O4/c1-17(2,3)24-16(23)13(9-11-7-5-4-6-8-11)20-15(22)12(18)10-14(19)21/h4-8,12-13H,9-10,18H2,1-3H3,(H2,19,21)(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,3,4,13,12,14,11,15,9,20,10,19,8,21,17,6,2,24,23,16,22,18,7,5/E:(1,2,3)(5,6)(7,8)/rA:24cCCCCOCOCCCCCCCCNCOCCCONN/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s8;s16;d17;s17;s19;s20;d21;s21;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H25N3O4 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.77628 |
Area: | 564.962 |
Solvation: | -4.34777 |
Coulombic: | -77.1991 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 335.398 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 7 |
XLogP: | 0.5 |
LogP (Chemaxon): | -0.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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