Chemical ID: 4687303

c1ccc(cc1)CC(C(=O)NC(CO)C(=O)O)NC(=O)OCc2ccccc2
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

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Descriptor Annotations

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