Chemical ID: 4516080

CCC(C)C(C(=O)O)NS(=O)(=O)c1ccc(cc1)C
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

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Descriptor Annotations

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