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Chemical ID: 4565746

Chemical ID:

4565746

Name [?]:

4-oxo-4-(1,7,7-trimethylnorbornan-2-yl)amino-butanoic acid

SMILES [?]:

CC1(C2CCC1(C(C2)NC(=O)CCC(=O)O)C)C

InChi [?]:

InChI=1/C14H23NO3/c1-13(2)9-6-7-14(13,3)10(8-9)15-11(16)4-5-12(17)18/h9-10H,4-8H2,1-3H3,(H,15,16)(H,17,18)

InChi Info:

AuxInfo=1/1/N:1,18,17,12,13,4,5,8,3,7,10,14,2,6,9,11,15,16/E:(1,2)(17,18)/rA:18cCCCCCCCCNCOCCCOOCC/rB:s1;s2;s3;s4;s2s5;s6;s3s7;s7;s9;d10;s10;s12;s13;d14;s14;s6;s2;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₃NO₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	3

ZAP Information [?]

Total:	8.52702
Area:	437.273
Solvation:	-2.4048
Coulombic:	-46.3331

Bond Count [?]

All:	19
Single:	17
Double:	2
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	253.337
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	2.31
LogP (Chemaxon):	1.69

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value