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Chemical ID: 4516080
Chemical ID:
4516080
Name [?]:
3-methyl-2-(p-tolylsulfonylamino)pentanoic acid
SMILES [?]:
CCC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)C
InChi [?]:
InChI=1/C13H19NO4S/c1-4-10(3)12(13(15)16)14-19(17,18)11-7-5-9(2)6-8-11/h5-8,10,12,14H,4H2,1-3H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,19,4,2,15,17,14,18,16,3,13,5,6,9,7,8,11,12,10/E:(5,6)(7,8)(15,16)(17,18)/CRV:19.6/rA:19cCCCCCCOONSOOCCCCCCC/rB:s1;s2;s3;s3;s5;d6;s6;s5;s9;d10;d10;s10;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H19NO4S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.52365 |
Area: | 460.329 |
Solvation: | -2.98458 |
Coulombic: | -40.2009 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 285.36 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.44 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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