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Chemical ID: 4687303
Chemical ID:
4687303
Name [?]:
2-(2-benzyloxycarbonylamino-3-phenyl-propanoyl)amino-3-hydroxy-propanoic acid
SMILES [?]:
c1ccc(cc1)CC(C(=O)NC(CO)C(=O)O)NC(=O)OCc2ccccc2
InChi [?]:
InChI=1/C20H22N2O6/c23-12-17(19(25)26)21-18(24)16(11-14-7-3-1-4-8-14)22-20(27)28-13-15-9-5-2-6-10-15/h1-10,16-17,23H,11-13H2,(H,21,24)(H,22,27)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,26,2,6,25,27,3,5,24,28,7,13,22,4,23,8,12,9,15,19,11,18,14,10,16,17,20,21/E:(3,4)(5,6)(7,8)(9,10)(25,26)/rA:28cCCCCCCCCCONCCOCOONCOOCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s12;d15;s15;s8;s18;d19;s19;s21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.1811 |
Area: | 613.628 |
Solvation: | -5.15958 |
Coulombic: | -100.588 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 386.399 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 1.51 |
LogP (Chemaxon): | 2.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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