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Chemical ID: 5097978
Chemical ID:
5097978
Name [?]:
2-amino-2-(4-tert-butylphenyl)-butanoic acid
SMILES [?]:
CCC(c1ccc(cc1)C(C)(C)C)(C(=O)O)N
InChi [?]:
InChI=1/C14H21NO2/c1-5-14(15,12(16)17)11-8-6-10(7-9-11)13(2,3)4/h6-9H,5,15H2,1-4H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,11,12,13,2,6,8,5,9,7,4,14,10,3,17,15,16/E:(2,3,4)(6,7)(8,9)(16,17)/rA:17cCCCCCCCCCCCCCCOON/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s10;s10;s3;d14;s14;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H21NO2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.61881 |
Area: | 421.623 |
Solvation: | -1.92177 |
Coulombic: | -42.4274 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 235.322 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 0.91 |
LogP (Chemaxon): | 0.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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