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Chemical ID: 5281033
Chemical ID:
5281033
Name [?]:
2-(benzyl-methyl-carbamoyl)amino-3-methyl-pentanoic acid
SMILES [?]:
CCC(C)C(C(=O)O)NC(=O)N(C)Cc1ccccc1
InChi [?]:
InChI=1/C15H22N2O3/c1-4-11(2)13(14(18)19)16-15(20)17(3)10-12-8-6-5-7-9-12/h5-9,11,13H,4,10H2,1-3H3,(H,16,20)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,4,13,2,18,17,19,16,20,14,3,15,5,6,10,9,12,7,8,11/E:(6,7)(8,9)(18,19)/rA:20cCCCCCCOONCONCCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s5;s9;d10;s10;s12;s12;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H22N2O3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.75529 |
Area: | 468.691 |
Solvation: | -2.96198 |
Coulombic: | -59.2142 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 278.347 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.33 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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