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Chemical ID: 6515537
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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