Chemical ID: 4901640

CC(C)C(C(=O)O)NC(=O)NCc1ccccc1
Chemical ID:
4901640
Name [?]:
2-(benzylcarbamoylamino)-3-methyl-butanoic acid
SMILES [?]:
CC(C)C(C(=O)O)NC(=O)NCc1ccccc1
InChi [?]:
InChI=1/C13H18N2O3/c1-9(2)11(12(16)17)15-13(18)14-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,16,17)(H2,14,15,18)
InChi Info:
AuxInfo=1/1/N:1,3,16,15,17,14,18,12,2,13,4,5,9,11,8,6,7,10/E:(1,2)(4,5)(6,7)(16,17)/rA:18cCCCCCOONCONCCCCCCC/rB:s1;s2;s2;s4;d5;s5;s4;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H18N2O3
All Atoms:18
Heavy Atoms:18
Chiral Atoms:1
ZAP Information [?]
Total:8.60854
Area:453.296
Solvation:-2.72387
Coulombic:-63.6058
Bond Count [?]
All:18
Single:13
Double:5
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:250.294
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:1.62
LogP (Chemaxon):1.92

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Descriptor Annotations

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