Chemical ID: 4752762

Cc1ccsc1CNC(=O)CC(C)(C)CC(=O)O
Chemical ID:
4752762
Name [?]:
3,3-dimethyl-5-[(3-methyl-2-thienyl)methylamino]-5-oxo-pentanoic acid
SMILES [?]:
Cc1ccsc1CNC(=O)CC(C)(C)CC(=O)O
InChi [?]:
InChI=1/C13H19NO3S/c1-9-4-5-18-10(9)8-14-11(15)6-13(2,3)7-12(16)17/h4-5H,6-8H2,1-3H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,13,14,3,4,11,15,7,2,6,9,16,12,8,10,17,18,5/E:(2,3)(16,17)/rA:18nCCCCSCCNCOCCCCCCOO/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;d9;s9;s11;s12;s12;s12;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H19NO3S
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.48785
Area:468.086
Solvation:-3.2143
Coulombic:-46.5696
Bond Count [?]
All:18
Single:14
Double:4
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:269.361
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:1.47
LogP (Chemaxon):1.82

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Descriptor Annotations

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