Chemical ID: 4555502

CCOc1ccc(cc1)C(=O)NC(CC(C)C)C(=O)O
Chemical ID:
4555502
Name [?]:
2-(4-ethoxybenzoyl)amino-4-methyl-pentanoic acid
SMILES [?]:
CCOc1ccc(cc1)C(=O)NC(CC(C)C)C(=O)O
InChi [?]:
InChI=1/C15H21NO4/c1-4-20-12-7-5-11(6-8-12)14(17)16-13(15(18)19)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,16,17,2,6,8,5,9,14,15,7,4,13,10,18,12,11,19,20,3/E:(2,3)(5,6)(7,8)(18,19)/rA:20cCCOCCCCCCCONCCCCCCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;s14;s15;s15;s13;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H21NO4
All Atoms:20
Heavy Atoms:20
Chiral Atoms:1
ZAP Information [?]
Total:8.71647
Area:502.628
Solvation:-3.84923
Coulombic:-57.0009
Bond Count [?]
All:20
Single:15
Double:5
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:279.332
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.11
LogP (Chemaxon):2.31

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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