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Chemical ID: 5846866
Chemical ID:
5846866
Name [?]:
4-isopentylamino-4-oxo-butanoic acid
SMILES [?]:
CC(C)CCNC(=O)CCC(=O)O
InChi [?]:
InChI=1/C9H17NO3/c1-7(2)5-6-10-8(11)3-4-9(12)13/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,3,9,10,4,5,2,7,11,6,8,12,13/E:(1,2)(12,13)/rA:13nCCCCCNCOCCCOO/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H17NO3 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.41929 |
Area: | 395.941 |
Solvation: | -2.47923 |
Coulombic: | -45.8004 |
Bond Count [?]
All: | 12 |
Single: | 10 |
Double: | 2 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 187.236 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 0.94 |
LogP (Chemaxon): | 0.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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