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Chemical ID: 6022798

Chemical ID:

6022798

Name [?]:

3-(butyl-(3-furylcarbonyl)amino)propanoic acid

SMILES [?]:

CCCCN(CCC(=O)O)C(=O)c1ccoc1

InChi [?]:

InChI=1/C12H17NO4/c1-2-3-6-13(7-4-11(14)15)12(16)10-5-8-17-9-10/h5,8-9H,2-4,6-7H2,1H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,2,3,7,14,4,6,15,17,13,8,11,5,9,10,12,16/E:(14,15)/rA:17nCCCCNCCCOOCOCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s5;d11;s11;s13;d14;s15;d13s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₇NO₄
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.38896
Area:	439.222
Solvation:	-3.5916
Coulombic:	-48.836

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	239.268
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	1.06
LogP (Chemaxon):	1.31

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value