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Chemical ID: 4555502
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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