Chemical ID: 6515537

CC(C(C(=O)O)NC(=O)c1ccc(cc1)C(=O)NC(C(C)O)C(=O)O)O
Chemical ID:
6515537
Name [?]:
2-[4-[(1-carboxy-2-hydroxy-propyl)carbamoyl]benzoyl]amino-3-hydroxy-butanoic acid
SMILES [?]:
CC(C(C(=O)O)NC(=O)c1ccc(cc1)C(=O)NC(C(C)O)C(=O)O)O
InChi [?]:
InChI=1/C16H20N2O8/c1-7(19)11(15(23)24)17-13(21)9-3-5-10(6-4-9)14(22)18-12(8(2)20)16(25)26/h3-8,11-12,19-20H,1-2H3,(H,17,21)(H,18,22)(H,23,24)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,21,11,15,12,14,2,20,10,13,3,19,8,16,4,23,7,18,26,22,9,17,5,6,24,25/E:(1,2)(3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24,25,26)/gE:(1,2)(3,4)/rA:26cCCCCOONCOCCCCCCCONCCCOCOOO/rB:s1;s2;s3;d4;s4;s3;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;d16;s16;s18;s19;s20;s20;s19;d23;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H20N2O8
All Atoms:26
Heavy Atoms:26
Chiral Atoms:4
ZAP Information [?]
Total:7.59686
Area:580.872
Solvation:-6.92494
Coulombic:-130.059
Bond Count [?]
All:26
Single:19
Double:7
Rotors:10
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:368.339
H-Bond Donors:6
H-Bond Acceptors:10
XLogP:-0.7
LogP (Chemaxon):-0.74

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