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Chemical ID: 5280671
Chemical ID:
5280671
Name [?]:
2-(benzyl-methyl-carbamoyl)amino-3-methyl-butanoic acid
SMILES [?]:
CC(C)C(C(=O)O)NC(=O)N(C)Cc1ccccc1
InChi [?]:
InChI=1/C14H20N2O3/c1-10(2)12(13(17)18)15-14(19)16(3)9-11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3,(H,15,19)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,12,17,16,18,15,19,13,2,14,4,5,9,8,11,6,7,10/E:(1,2)(5,6)(7,8)(17,18)/rA:19cCCCCCOONCONCCCCCCCC/rB:s1;s2;s2;s4;d5;s5;s4;s8;d9;s9;s11;s11;s13;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20N2O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.13829 |
Area: | 448.534 |
Solvation: | -3.07506 |
Coulombic: | -58.7775 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 264.32 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.77 |
LogP (Chemaxon): | 2.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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