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Chemical ID: 4259469
Chemical ID:
4259469
Name [?]:
3-(2,4-dihydroxy-3,3-dimethyl-butanoyl)aminopropanoate
SMILES [?]:
CC(C)(CO)C(C(=O)NCCC(=O)[O-])O
InChi [?]:
InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,11,10,4,12,6,7,2,9,5,13,14,15,8/E:(1,2)(12,13)/rA:15cCCCCOCCONCCCOO-O/rB:s1;s2;s2;s4;s2;s6;d7;s7;s9;s10;s11;d12;s12;s6;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H16NO5- |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -35.1443 |
Area: | 402.501 |
Solvation: | -45.2068 |
Coulombic: | -54.0049 |
Bond Count [?]
All: | 14 |
Single: | 12 |
Double: | 2 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 218.227 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | -1.82 |
LogP (Chemaxon): | -0.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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